lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(O)c1
InChIKey: IIXQVHOWQHXBKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.35, ALogP 3.15, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CNc1[nH]c(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2ncc(Cl)c1-2
InChIKey: HUEKBQXFNHWTQQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purified with glutathione sepharose from HEK293 cell lysate 36 h following transient transfection of the appropriate cDNA constructs. Peptide kinase assays, performed in triplicate, were set up in a total volume of 40 μl containing 0.5 μg LRRK2 kinase (which at approximately 10% purity gives a final concentration of 8 nM) in 50 mM Tris/HCl, pH 7.5, 0.1 mM EGTA, 10 mM MgCl2, 20 μM Nictide, 0.1 μM [γ-32P]ATP (500 cpm/pmol) and the indicated concentrations of inhibitor dissolved in DMSO. After incubation for 15 min at 30° C., reactions were terminated by spotting 35 μl of the reaction mix onto P81 phosphocellulose paper and immersion in 50 mM phosphoric acid. Samples were washed extensively and the incorporation of [γ-32P]ATP into Nictide was quantified by Cerenkov counting. IC50 values were calculated with GraphPad Prism using non-linear regression analysis.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 416.87, ALogP 2.83, HBA 7, HBD 3, PSA 104.4, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(O)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: TYTXGPAMIGYEGN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.44, ALogP 3.35, HBA 5, HBD 3, PSA 101.31, QED 0.6
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2)c1ccccc1
InChIKey: RHGDRBPQTMCKHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant human N-terminal GST-tagged MEG2 catalytic domain (285 to 593 residues) expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1113.08
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(OCCN2CCCC2)c2ccccc21
InChIKey: ZNFVRQSXKUHURV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.85, ALogP 3.85, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: AVRHLUMCSQZXHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.81, ALogP 1.83, HBA 6, HBD 0, PSA 68.84, QED 0.69
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc(Oc4ccccc4)c23)n1
InChIKey: KIQPGNPOPVJIBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.6, ALogP 4.74, HBA 9, HBD 3, PSA 107.12, QED 0.29
Compound (SMILES): CCCCNc1nc(N)nc(-c2ccccc2)c1CCCCN.Cl.Cl
InChIKey: AWZMSQYOXBELQK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.45, ALogP 3.22, HBA 5, HBD 3, PSA 89.85, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(CNC(=O)COCCOCCOCCOCCn3cc(COCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nn3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: CMGMFPLYZMLLPG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 JRFL gp120 assessed as reduction in CD4/gp 120 complex formation incubated for 1 hr by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1143.17
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CC2)cc1
InChIKey: BRUHNONOUQUEFC-ACRUOGEOSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 713, ALogP 2.55, HBA 7, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCCCc2nc3ccccc3[nH]2)n1
InChIKey: NGUAWTLCZWRVOO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 438.53, ALogP 3.25, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O
InChIKey: BIXRWCJUESIJPO-LSDHHAIUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 816.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.51, ALogP -0.57, HBA 7, HBD 1, PSA 144.15, QED 0.61
Compound (SMILES): O=C1C(O)=C(Nc2cccc(Cl)c2Cl)C(=O)c2ccccc21
InChIKey: PNWQTTYCANNOIS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.16, ALogP 4.25, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: WMHRTJPYCQJKGU-UHFFFAOYSA-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 416.57, ALogP 3.24, HBA 7, HBD 3, PSA 75.28, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HFDKKNHCYWNNNQ-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 4181.78
Compound (SMILES): CCC/C(=N\NC(N)=S)c1ccccc1
InChIKey: XLFMAYGTDUEOFM-JLHYYAGUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 221.33, ALogP 2.02, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccccc1)C[C@@H]2n1ccnc1
InChIKey: ZVMPYRSCCMHXRC-DLBZAZTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 292.34, ALogP 3.7, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: PWCQXLYMMJWHBM-OMWLGVPNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3660.39
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIKey: PHZSQKZXVYUBRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by patch clamp method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): O=C(Cn1nnc2ccccc21)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: UVXSQWWZOUWKSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.94, ALogP 2.97, HBA 8, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIKey: DMMAZBNIBKJYRN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.38, ALogP 3.7, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CCC(=O)O
InChIKey: MCFIWWZBEUXLJM-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 366.21, ALogP 3.41, HBA 3, HBD 2, PSA 79.53, QED 0.79
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)ncc21
InChIKey: QATRBSVSVRNCQD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.36, ALogP 4.17, HBA 7, HBD 1, PSA 86.35, QED 0.42
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4CC[C@H](O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SBJNHLMBJGPMMW-XYWHTSSQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.61, ALogP 4.75, HBA 8, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): O=C(/C=C1/Nc2ccccc2NC1=O)N/N=C/c1ccc2c(c1)CCC2
InChIKey: UPLYBZWKKPKGKB-YOASITJSSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.39, ALogP 2.57, HBA 4, HBD 3, PSA 82.59, QED 0.45
Compound (SMILES): CCONC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: WVWVBTIPSZVDIE-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.49, ALogP 4.02, HBA 5, HBD 2, PSA 76.38, QED 0.45
Compound (SMILES): CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIKey: KSGHGYRWLMKYNA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.43, ALogP 2.75, HBA 9, HBD 2, PSA 128.22, QED 0.3
Compound (SMILES): CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(OC)c(O)c([N+](=O)[O-])c2)N3)C1
InChIKey: UYTHHWOOXFVHKO-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 445.54, ALogP 4.77, HBA 7, HBD 3, PSA 113.73, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCN3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: MOSZQGQUUKSTCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.54, ALogP 1.25, HBA 7, HBD 2, PSA 119.55, QED 0.55
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CCOCC1
InChIKey: XDOVEGACOQPORA-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 = 11169 nM (pChEMBL 4.949999809265137)
Descriptors: MW 533.05, ALogP 4.13, HBA 7, HBD 1, PSA 103.7, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OVSASSFNUNXORG-KZIIWPKASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1885.16
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4cc(Cl)ccc4F)CC3)c(NC(C)C)nc2C1
InChIKey: BXCHXINRXDZGFI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 461.97, ALogP 4.04, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(F)c1
InChIKey: DYTQBLYPVPFYLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.27, ALogP -0.12, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CC1OC2(CCN(CCc3ccccn3)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIKey: DBYOLMQXHPITEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.46, ALogP 3.32, HBA 5, HBD 0, PSA 58.56, QED 0.74
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s1)CCNC2
InChIKey: GVQRNRWJJOCCHG-UHFFFAOYSA-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 605.79, ALogP 4.37, HBA 9, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CCC2)cc1
InChIKey: BOUYTPSKRGKAOB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cc[nH]c(=O)c3)c(O)cc2Br)C1=O
InChIKey: XNOALLPSPKFSBN-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.27, ALogP 3.09, HBA 6, HBD 2, PSA 99.7, QED 0.71
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1F
InChIKey: IZPOHTQFQUPKDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 383.39, ALogP 5.16, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): NC(=O)c1cnc2cc(F)c(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: SSDIRQKLGUFBIG-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 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.4, ALogP 3.13, HBA 5, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC#N
InChIKey: LVCNJYPNQZLFFM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.39, ALogP 2.3, HBA 6, HBD 0, PSA 67.79, QED 0.74
Compound (SMILES): COCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: NEBCCMOWOJKFFS-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.29, ALogP 2.75, HBA 5, HBD 2, PSA 82.17, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: SUKZQVXGZIYFNH-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 596.5, ALogP 0.85, HBA 9, HBD 5, PSA 148.43, QED 0.2
Compound (SMILES): COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(NCCc3ccc(OC)c(OC)c3)n2c1
InChIKey: SKIRIYRKRUXLRS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.48, ALogP 3.49, HBA 8, HBD 2, PSA 102.77, QED 0.41
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)Nc3ccc(Cl)cc3)cc1)C(=O)N2
InChIKey: CWJWMMHMKSIAGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 463.88, ALogP 4.08, HBA 5, HBD 4, PSA 120.92, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SJMDCSXRSPUSLT-DUAJQWLISA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2634.03
Compound (SMILES): Cn1c(-c2ccc(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)cc4)c(OCC(=O)O)cc3C(=O)O)cc2)nc2cc(Cl)c(Cl)cc21
InChIKey: XWQGOPCYGNNRDL-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 667.89, ALogP 6.87, HBA 7, HBD 4, PSA 159.85, QED 0.13
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccccc1
InChIKey: GXBWFPGGWFAMPR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.36, ALogP 3.75, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCN1CCC[C@@]2(CCCN2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: JGNSKEMRUYLVJO-DEOSSOPVSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 482.68, ALogP 3.61, HBA 8, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): Cc1c(C(C)n2cnc3ncc(-c4cnc5ccccc5c4)nc32)ccc2ncccc12
InChIKey: JEEMABKPXFIZPQ-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 416.49, ALogP 5.51, HBA 6, HBD 0, PSA 69.38, QED 0.38
Compound (SMILES): CCCC[C@H](N)C(=O)NNc1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
InChIKey: HSUTVEOJRBSEAV-XCZPVHLTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): O=[N+]([O-])CC(c1ccccn1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YRJLBKDTUWTHTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C)nc4)cc3s1)CCNC2
InChIKey: OMYCRDXTFYSHQT-UHFFFAOYSA-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): COc1cc2c(cc1OCC(O)CN1CCN(C(=O)c3ccco3)CC1)C(=O)C(C)OC2
InChIKey: JPPYDXPNZNUHCA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenergic receptor in SPF rat vas thoracic aorta assessed as inhibition of noradrenaline-induced contractions
Measurement: Kd = 1545.25 nM (pChEMBL 5.809999942779541)
Descriptors: MW 444.48, ALogP 1.59, HBA 8, HBD 1, PSA 101.68, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3cccc(C)c3oc2=O)cc1
InChIKey: HPKMVGQGAIWEID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: ZFRMQNBHXVYHCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.71, ALogP 5.8, HBA 8, HBD 2, PSA 82.2, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FPYAQRXRBVHTRN-NAVQYVAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 845.11, ALogP 1.91, HBA 10, HBD 8, PSA 234.35, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: BLOFNYQHKSGSGE-MLCQCVOFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 661.83, ALogP -0.13, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): N#Cc1cc(O)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: NFAYQCDYTAIPCO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.49, ALogP 5.31, HBA 4, HBD 1, PSA 73.56, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIKey: FSWGAVCOTNGQRX-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.57, ALogP 4.86, HBA 5, HBD 2, PSA 94.74, QED 0.39
Compound (SMILES): OB1OCc2ccc(/N=C/c3ccc(/C=N/c4ccc5c(c4)B(O)OC5)s3)cc21
InChIKey: ZIDJLFURKBSKJY-WDBPGAOMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 4133 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.05
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OCCCCCCN=[N+]=[N-])[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RKNBQDWANIGUBK-YZFKMWOBSA-N
Target: Neurotrophic factor BDNF precursor form (SINGLE PROTEIN), Homo sapiens
UniProt: P23560
Assay: Binding affinity to BDNF (unknown origin) by SPR assay
Measurement: Kd = 490.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1061.95
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: SADLYEXBHHYADT-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.55, ALogP 3.04, HBA 6, HBD 4, PSA 145.13, QED 0.39
Compound (SMILES): Nc1nccnc1C(=O)Nc1cccc(C2CC2)c1
InChIKey: KBCKNHAJPCMPOV-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 254.29, ALogP 2.19, HBA 4, HBD 2, PSA 80.9, QED 0.88
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XDAKIIHGALSVGF-DEPGCOPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.44, ALogP 2.56, HBA 7, HBD 3, PSA 110.08, QED 0.5
Compound (SMILES): O=C(O)CN[C@H](Cc1ccccc1)C(=O)O
InChIKey: FVQDAMVODWHNOJ-SECBINFHSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 0.36, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: SIWMCMZSGFAOSM-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 567.47, ALogP 7.19, HBA 4, HBD 4, PSA 124.18, QED 0.14
Compound (SMILES): CCN1CC(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CN(CC)C1=O
InChIKey: LBYXVLSBAWHHFE-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 511.63, ALogP 3.73, HBA 5, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)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](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: CCTMICAOVLHSJL-JGFRHBHISA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1497.73
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)nc1-c1cc2c(cn1)C(=O)NCC2
InChIKey: WFVZCRTXXYDDNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.34, ALogP 2.21, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QKDRPUDDQCLYDP-ULCLHEGSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human Macrophage-like cell assessed as cell differentiation measured after 4 days by NBT dye-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.67, ALogP 5.49, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): Clc1ccc(Cn2c(CC3CCCC3)nc3ccccc32)cc1
InChIKey: GZNSSXRWGVTSEA-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.85, ALogP 5.47, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=C1COC2(CCN(CCc3ccccc3)C2)CN1c1ccccc1
InChIKey: XFVLQPBMVRXGBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 2.74, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DHSDRWLAPMLALK-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.5, ALogP 2.08, HBA 7, HBD 6, PSA 189.64, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NCNNIHNSLHNRQP-BQXNAASMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 3459.99
Compound (SMILES): CN(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: AHGBTLWIVWTCMX-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 454.02, ALogP 4.65, HBA 5, HBD 2, PSA 73.96, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)oc3ccc(F)cc32)cc1OC
InChIKey: URLXIZOBCFWFCE-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 331.3, ALogP 2.63, HBA 6, HBD 0, PSA 70.67, QED 0.67
Compound (SMILES): Cc1nnc2n1[C@@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-UQBPGWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccccc4)sc23)cc(OC)c1OC
InChIKey: ZFLPXKSPNADKJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type VEGFR2 (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCC(C)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: LYVITSMDUSDKJC-RKQIBMIGSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 659.92, ALogP 4.04, HBA 8, HBD 4, PSA 160.35, QED 0.22
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(F)c(N3CCOCC3)cc2F)C1
InChIKey: DHFPYTPSXLNBKL-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.34, ALogP 1.09, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N(C)C[C@H](C)O)CC3)ccc2n1
InChIKey: ZDDLSRWPBUYEJY-KVPLUYHFSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.63, ALogP 5.83, HBA 6, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): OCCn1cc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: FFXYYAZYNXBZOD-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 = 15.94 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.4, ALogP 2.28, HBA 8, HBD 1, PSA 94.54, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RIIABKPZQNDMFA-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.52, ALogP 4.22, HBA 8, HBD 1, PSA 106.83, QED 0.32
Compound (SMILES): C[C@H](CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21)COC(=O)/C=C/c1ccccc1
InChIKey: WRUKABNHFYXBKS-USRZZFENSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B preincubated for 10 mins followed by protein addition using pNPP substrate
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.6, ALogP 6.77, HBA 4, HBD 2, PSA 83.83, QED 0.3
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CNCCc2nc3ccccc3[nH]2)cs1
InChIKey: GMSDJDURUBSYSU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 11115 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: DCKRHEMOJZTVFP-VBBSPCATSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 712.91, ALogP 1.65, HBA 10, HBD 4, PSA 171.36, QED 0.16
Compound (SMILES): Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)C1=C(O)CCCC1=O
InChIKey: KUXWVJGKAHRUGB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.82, ALogP 5.11, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): OCCCCCN1CCCCC1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: VGZLEPWHYSCXKG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 365.48, ALogP 4.58, HBA 5, HBD 1, PSA 62.39, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCC(Oc3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: OGKDZEDPWAWDKF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.49, ALogP 2.44, HBA 6, HBD 1, PSA 93.11, QED 0.7