lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)C(=O)O)ncnc3s2)cc1Cl
InChIKey: BWCDSPGXHVPTCU-GOSISDBHSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.92, ALogP 5.57, HBA 5, HBD 2, PSA 75.11, QED 0.41
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1F
InChIKey: LYJODVJSQMYBAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.39, ALogP 2.99, HBA 6, HBD 0, PSA 48.23, QED 0.72
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(-c3nc(N)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1
InChIKey: VCLZIRZHMACRQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.32, ALogP 4.17, HBA 6, HBD 3, PSA 128.92, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2csc(CN)n2)c1
InChIKey: YRNHZYVCKQWWIV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CCCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O
InChIKey: MQSLLOIUWQIXTE-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.51, ALogP 3.67, HBA 6, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
InChIKey: PLCCMQZNQDPYTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.48, ALogP 3.1, HBA 6, HBD 1, PSA 90.29, QED 0.66
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(N3C[C@H]4CCNC[C@H]4C3)c(F)cc2c1=O
InChIKey: MDDMYSXROBZKPE-MOPGFXCFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 487.54, ALogP 3.12, HBA 7, HBD 2, PSA 92.39, QED 0.45
Compound (SMILES): C=CCCCSC[C@H](N)C(=O)OC
InChIKey: WNJADRPHFKSLHU-QMMMGPOBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 31280 nM (pChEMBL 4.5)
Descriptors: MW 203.31, ALogP 1.19, HBA 4, HBD 1, PSA 52.32, QED 0.38
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21
InChIKey: VWSIKNZXEJXDAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.46, ALogP 5.11, HBA 7, HBD 0, PSA 82.79, QED 0.34
Compound (SMILES): C#CCN(C)CCc1nnn(-c2ccccc2)c1CCC
InChIKey: HSDOXWRIDAKCHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.39, ALogP 2.33, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): C[C@H](CC[C@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-NHGCSETBSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: FAVFJQCPNPIKSQ-LCGYCUFKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 2425.85
Compound (SMILES): O=C1N(CC2CCN(Cc3ccccc3)CC2)c2ccccc2C1(O)c1ccccc1
InChIKey: KMAVHHFYENQDNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 15 mins
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.53, ALogP 4.18, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: QQORLBOQQSPJOA-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.57, ALogP 3.22, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCC(O)CC4)c4ccccc43)CC2)CC1
InChIKey: PCXCVPKTSPZHJW-QUPDYRNUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.67, ALogP 5.45, HBA 4, HBD 1, PSA 31.64, QED 0.67
Compound (SMILES): Cn1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: VDLUZYPLFUYPMG-MASZFTOSSA-M
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.42, ALogP 3.58, HBA 4, HBD 3, PSA 82.69, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CC(OCC(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: URVCZQVPCDBAHE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.33, ALogP 0.92, HBA 7, HBD 1, PSA 97.52, QED 0.71
Compound (SMILES): CC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: VRHSERRLMSCTNY-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 0.99, HBA 5, HBD 1, PSA 89.33, QED 0.84
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4F)C3=O)ccc2N1
InChIKey: MGGILDNIPCGICN-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.84, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n(C)n1
InChIKey: NITYEXMLUCMTHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.42, ALogP 3.65, HBA 7, HBD 3, PSA 122.64, QED 0.48
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(Br)o1
InChIKey: UGYTUECXXPWXJB-BETUJISGSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.38, ALogP 4.16, HBA 8, HBD 3, PSA 104.55, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccncc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: GGEPXZHKWUCZQY-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 696.07, ALogP 3.96, HBA 6, HBD 4, PSA 146.36, QED 0.15
Compound (SMILES): Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCN1/C(=N/C2=O)Nc2ccccc21
InChIKey: HSZPBWABHVELOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell viability assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.49, ALogP 3.78, HBA 7, HBD 1, PSA 84.64, QED 0.6
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnc(C5CC5)nc4)c3)CC2)c(N)n1
InChIKey: XRRABFIIRGELKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.48, ALogP 2.3, HBA 8, HBD 2, PSA 110.08, QED 0.7
Compound (SMILES): CCOc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: JCXSNLPIAPQKBJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.5, ALogP 5.73, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc3cccnc3n2)ccc1C(=O)O
InChIKey: LDSJPQGLIQDNFL-DHRITJCHSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 413.44, ALogP 3.5, HBA 6, HBD 2, PSA 109.47, QED 0.38
Compound (SMILES): N#Cc1ccc(CNc2nc(NCCc3c[nH]c4ccccc34)nc3[nH]cnc23)cc1
InChIKey: WOMPARVIDDSNHP-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 408.47, ALogP 3.97, HBA 6, HBD 4, PSA 118.1, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc2nc(SCc3cc(=O)n4nc(C)sc4n3)sc2c1
InChIKey: GTEBKLTZUFCOPL-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.51, ALogP 3.32, HBA 9, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccccc4OC)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: DLHGHYYQLPEGIE-PRWNNDJOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 740.84, ALogP 5.47, HBA 13, HBD 2, PSA 173.35, QED 0.13
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: NXVGYNVVMGGCKC-IBNYQJFYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1594.78
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Br
InChIKey: MUHUSXLJPGOQON-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 402.29, ALogP 4.38, HBA 5, HBD 0, PSA 39, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCCC(F)(F)F)c2C)n1
InChIKey: SQCXWYKNQKYKGS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.28, ALogP 1.25, HBA 5, HBD 2, PSA 92.67, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: OKEXMHVVTSDPOF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 195.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.47, ALogP 3.4, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): COc1ccc2cc(C(=O)NCc3nnn[nH]3)cnc2c1
InChIKey: KOCHBFNEXJQSPN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.28, ALogP 0.69, HBA 6, HBD 2, PSA 105.68, QED 0.73
Compound (SMILES): OC1Cc2ccccc2CCC1NCCCCc1ccccc1
InChIKey: DLCBIKKNSJLROE-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 309.45, ALogP 3.52, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(CC2CC3(CCC3)C2)NC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: TUYCXDJPOUXQQA-VNBODJOOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 739.9, ALogP 1.69, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(Cc6ccccc6)CC5)CC4)cc3n2)cc1Cl.O=C(O)C(F)(F)F
InChIKey: MWNIREBJGNZLIZ-RHJJCEFHSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.17, ALogP 6.46, HBA 7, HBD 1, PSA 54.27, QED 0.25
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)C3CCCCC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AJBVOCPOUQPGPR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.56, ALogP 0.94, HBA 8, HBD 1, PSA 125.67, QED 0.6
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1
InChIKey: APUVLKRWWYZNLV-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.05, ALogP 3.98, HBA 7, HBD 1, PSA 103.7, QED 0.44
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(OC(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: WPLMWKZFZLCVRZ-TZMCWYRMSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.36, ALogP 2.75, HBA 6, HBD 3, PSA 103.37, QED 0.62
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: HHDGORPGLJTRKR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.58, ALogP 4.69, HBA 6, HBD 2, PSA 101.93, QED 0.35
Compound (SMILES): O=C(C1CCCO1)N1CCN(CC(NCc2ccccn2)c2ccccc2)CC1
InChIKey: PSFYBZOFVANRRZ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.52, ALogP 2.24, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cc(-c3cccc(Cl)c3)on2)C1
InChIKey: AFZXGXRVUJGVLW-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.77, ALogP 3.22, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): CC(C)COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: DJLCNNPBKVGKOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.55, ALogP 4.76, HBA 7, HBD 1, PSA 90.05, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: RKXMVHLTBKFPCC-FPLPNLSQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 19.51 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2402.79
Compound (SMILES): CC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: MRHMCYQULYOTEO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.33, ALogP 1.26, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cc(C#N)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: VDTHNHXZTWLGKQ-ULNSLHSMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 731.65, ALogP 4.45, HBA 8, HBD 3, PSA 170.41, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VSJZIRFTJFIHQI-DYDKWMFVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1573.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: XTXSTFDHMFIEHK-ITFIQBDBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1605.8
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(F)cc1.Cl
InChIKey: OKUNJWKBXIZOKD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 432.58, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)c(F)c2)O1
InChIKey: LRCGADNIJIRZLQ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccc(O)cc3)cc2)[nH]c(=O)n1O
InChIKey: ZORDMEUNTDFZTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.3, ALogP 1.89, HBA 6, HBD 4, PSA 107.35, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIKey: KOZMTJFEVCBCDS-LJQANCHMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.44, ALogP 2.68, HBA 4, HBD 4, PSA 132.8, QED 0.47
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1nc2ccccc2s1
InChIKey: OBWRSROOUXDGKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CC(C)OC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccco1
InChIKey: CQLOJTQQPXYDBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.25, ALogP 2.4, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCCC2)CC1
InChIKey: BYENLAAWZDJLPX-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.42, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCOC)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: OBAPCSRNRUUGDW-GMAHTHKFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 1.57, HBA 7, HBD 2, PSA 106.36, QED 0.51
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: OWGJPVWICYQEIQ-LYBHJNIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.92, ALogP 3.93, HBA 5, HBD 3, PSA 107.86, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: JBJIKUXUKSADFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCC(C)O)n5)CC4)cc3n2)cc1Cl
InChIKey: KIDMWUJRGCYEGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 524.03, ALogP 3.58, HBA 10, HBD 2, PSA 100.28, QED 0.36
Compound (SMILES): Cc1nn2c(=O)cc(-c3cccc(-c4ccncc4)c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: ZQTIWJSDIDKVDS-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.88, ALogP 5.38, HBA 4, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21
InChIKey: LCUQBVVQHIUWLG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.45, ALogP 3.62, HBA 5, HBD 3, PSA 87.38, QED 0.35
Compound (SMILES): O=C(Cn1c(=O)c(Oc2ccc(F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: WCIUWQYTSZEVJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 445.35, ALogP 2.29, HBA 7, HBD 1, PSA 107.36, QED 0.6
Compound (SMILES): C=C(C(N)=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)C(N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: RVZGUKSMLSUDCG-MFSRHCLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.0109 nM (pChEMBL 10.960000038146973)
Descriptors: MW 589.69, ALogP 1.95, HBA 7, HBD 5, PSA 180.99, QED 0.19
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1
InChIKey: ZAGGGZCIFUQHOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 413.53, ALogP 4.92, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=N)(=O)CC4)cc23)c1
InChIKey: UEEDJMGXVHPZNQ-FUMIUFTASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.57, ALogP 5.34, HBA 5, HBD 2, PSA 78.73, QED 0.61
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OSZSEAVZCRMHAW-VUHONCBCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 596.73, ALogP 3.74, HBA 6, HBD 3, PSA 130.83, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: QPDFYJIOUMTKRB-FNAHDJPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 650.18, ALogP -1.64, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3n[nH]c4nc(-c5ccc(O)cc5)ccc34)o2)CC1
InChIKey: NENFVFLRFBEVMY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 103.47 nM (pChEMBL 6.989999771118164)
Descriptors: MW 417.51, ALogP 4.12, HBA 6, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)cc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FBBLPWPZJDAUOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.41, ALogP 3.47, HBA 5, HBD 3, PSA 110, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4cccnc4)cnc23)cs1
InChIKey: GDEGOXINVAEAGP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.39, ALogP 3.81, HBA 6, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCCC(=O)NO)c1
InChIKey: BDPRFWIJGHARFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.55, ALogP 3.27, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: KNVOFUIOWQCKLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.45, ALogP 5.85, HBA 5, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12
InChIKey: QOHCMDWMTLDWRT-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 400.5, ALogP 5.46, HBA 4, HBD 1, PSA 41.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(C#N)c(C#N)nc1C2=O
InChIKey: XAHMSIDGCVHZDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 292.25, ALogP 1.45, HBA 7, HBD 0, PSA 108.89, QED 0.7
Compound (SMILES): NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3cscn3)c3sccc23)c(F)c1
InChIKey: SWYYAJBPHALFGE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.57, ALogP 5.3, HBA 8, HBD 2, PSA 103.02, QED 0.31
Compound (SMILES): CCOC(=O)NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: PTYVCITXXHCLAE-AWEZNQCLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 1.41, HBA 5, HBD 2, PSA 93.73, QED 0.53
Compound (SMILES): CC1(C)CCN(C(=O)c2ccn(-c3nc4ccsc4c(=O)[nH]3)n2)C1
InChIKey: PJFFSFSTQAGBEB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.41, ALogP 2.04, HBA 6, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=C(N[C@H]1CC[C@@H](C(O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIKey: GGPLEOHHSWNDKN-DVVBKOKQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.51, ALogP 4.19, HBA 4, HBD 2, PSA 67.15, QED 0.67
Compound (SMILES): CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BYIRIYOZTXBPOM-QORCZRPOSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of His10-tagged mouse GOAT expressed in baculovirus infected Sf9 cells assessed as reduction in specific acyl transfer from tritiated-octanoyl CoA to recombinant His-tagged pro-ghrelin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 633.79, ALogP -0.87, HBA 8, HBD 8, PSA 234.84, QED 0.07
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CC[C@@H](CN)C2)c1
InChIKey: PKLARINHGWEPSR-MSOLQXFVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.54, ALogP 3.43, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=O)cc1OC
InChIKey: PIYFOGSVCBIOGI-ZVBHUUSFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 545.55, ALogP 3.64, HBA 8, HBD 1, PSA 129.47, QED 0.27
Compound (SMILES): C=CC(=O)N(C)CCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CASKTHAUDPFPEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Enzyme Assay: The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepared with 8-point serial dilutions for the test compounds on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (4 uM FITC-Ahx-TSELKKWALYDYMPMNAND-NH2, 164 uM ATP) in kinase buffer (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 18 mM MgCl2, 1 mM MnCl2) and 4.5 ul per well of enzyme solution (6.4 nM full-length human recombinant BTK) in kinase buffer. Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Kinase reactions were analyzed on a Caliper LC3000 workstation by separating phosphorylated and unphosphorylated peptides and kinase activities were calculated from the amounts of newly formed phospho-peptide. Inhibition data were calculated by comparison to control reactions without enzyme (100% inhibition) and without inhibitors (0% inhibition). The concentration of inhibitor required for 50% inhibition (IC50) was calculated from the inhibition in response to inhibitor concentrations.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.57, ALogP 4.86, HBA 6, HBD 2, PSA 110.44, QED 0.29
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C1CC1
InChIKey: VUKGJVXJRDQYFA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 532.64, ALogP 5.11, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccc4ccccc4c3)ccc(O)c2[nH]1
InChIKey: DKVWUTVZDWXCEK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.47, ALogP 3.64, HBA 4, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NCC1CCCCC1
InChIKey: JKADCYKTYYGDKT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.46, ALogP 4.39, HBA 4, HBD 2, PSA 80.9, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YNKCTZQHSHSLNN-GHBFAAIGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length N-terminal FLAG-tagged PRMT5 (unknown origin) (1 to 637 residues) expressed in baculovirus infected Sf9 insect cells using histone H4 as peptide after 5 hrs in presence of [H3]AdoMet by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.38, ALogP -1.94, HBA 11, HBD 6, PSA 208.65, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIKey: XVMOVNVQGRDOCX-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 513.39, ALogP 4.57, HBA 5, HBD 2, PSA 96.55, QED 0.54