lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: SMARCJIRMRMPSK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.43, ALogP 3.6, HBA 7, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N(C)C
InChIKey: UJGRDBHRKZTRRJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 370.46, ALogP 1.83, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccccn3)c2c1
InChIKey: BXULTAVLHMMZTJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CCC/C=C/c1c(-c2ccccc2)nnn1[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: VDFITTYFVIOUKG-DIKFHFTNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.46, ALogP 4.05, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
InChIKey: LROKOVKTZKIJLR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 370.5, ALogP 3.02, HBA 5, HBD 1, PSA 66.29, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: NBGHZUOQLIHUSD-GRGXKFILSA-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 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 440.7, ALogP 5.26, HBA 3, HBD 2, PSA 46.22, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O.Cl
InChIKey: QHDWRZGUCRZWNM-FYWWMNHMSA-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 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4030.78
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: NVMKVRKXOYBACS-RZGHOXDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 579.78, ALogP 4.59, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): CC1(C)CCS(=O)(=O)c2cc(S(=O)(=O)c3ccc(CN)s3)ccc21
InChIKey: LGXXZQLQVFJPMG-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.53, ALogP 2.49, HBA 6, HBD 1, PSA 94.3, QED 0.88
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N3CCCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: RUITWCMYAHZULA-IGGDOHASSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse TSC1-/- MEF cells assessed as inhibition of S6 Ser240/244 phosphorylation incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.274 nM (pChEMBL 9.5600004196167)
Descriptors: MW 989.32, ALogP 6.39, HBA 13, HBD 3, PSA 206.51, QED 0.15
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: PGJOCOOAQOSYGO-PWSAKUHLSA-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.96, ALogP 3.91, HBA 5, HBD 1, PSA 83.39, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCCC(C)C3)c2C)n1
InChIKey: SYKOXIXSUZNFEH-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 TR-FRET assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.46, ALogP 2.07, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): Oc1nc(-c2ccccn2)ncc1Cc1ccccc1F
InChIKey: JWCPDGGGMSRUIE-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 281.29, ALogP 2.97, HBA 4, HBD 1, PSA 58.9, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@@H]3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: NKCDZWPFKSJJMX-GFCCVEGCSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.47, ALogP 1.4, HBA 7, HBD 1, PSA 87.12, QED 0.72
Compound (SMILES): COC[C@@H]1NC(=O)c2ccc(F)cc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: JMCIJBNFNLNFSY-PXSDZQOHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 613.68, ALogP 2.11, HBA 8, HBD 3, PSA 144.59, QED 0.38
Compound (SMILES): O=C(NNC(=S)Nc1cccc(I)c1)c1ccccc1O
InChIKey: MTUVUUDMZQCKFC-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.24, ALogP 2.63, HBA 3, HBD 4, PSA 73.39, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NCCC(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: SJCRRTXFZMCZLV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 470.88, ALogP 3.73, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Enzyme kinetic assay (Reaction Biology) (DDR1)
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): N#Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: RRQHWYKEFOHAFM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.52, ALogP 3.84, HBA 7, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(=O)(=O)CCN(C)C)CC2)n1
InChIKey: ZFZBJUZHFVUOKP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 609.7, ALogP 1.79, HBA 12, HBD 0, PSA 122.05, QED 0.33
Compound (SMILES): O=C(CCNCc1cscn1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: DSIAMNXMYVWZLT-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.62, ALogP 3.64, HBA 9, HBD 3, PSA 91.83, QED 0.37
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCC(=O)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: IVONWGKHSYOBDV-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 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 548.05, ALogP 3.96, HBA 10, HBD 0, PSA 88.33, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1Cl
InChIKey: PPVPPYFRCTWNJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 394.82, ALogP 3.16, HBA 8, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): Nc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)scc2c(=O)[nH]1
InChIKey: ATWRTGLUFWPIFL-MWSGHWIZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 690.48, ALogP -0.93, HBA 19, HBD 7, PSA 311.83, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: DGEGPQMIURECCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.42, ALogP 5.21, HBA 5, HBD 2, PSA 93.23, QED 0.28
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CCCC[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](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BFIXTZFVFDMGQQ-AFHKQIPJSA-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 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 1837.12
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KNNPVTZPSCQAFY-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.49, ALogP 2.77, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): Clc1ccc2sc(SCCN3CCCCCC3)nc2c1
InChIKey: YNYQGIQUIDZBMT-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 membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.92, ALogP 4.92, HBA 4, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): C[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2
InChIKey: PDEWFHSOYCUZAW-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 422.16, ALogP 5.2, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: OVYRDRDOTZHHTI-CPLYJULGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human N-terminal 6His-tagged PKM2 expressed in Escherichia coli BL21 cells after 50 mins by fluorescence based analysis
Measurement: AC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 670.75, ALogP 3.62, HBA 12, HBD 0, PSA 148.72, QED 0.1
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1
InChIKey: ITYRVEDPENLOKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.81, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CCN(c4ccccn4)CC3)nn2-c2ccc(F)cc2)cc1
InChIKey: MZHONKFQAFSHCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.58, ALogP 5.52, HBA 5, HBD 0, PSA 37.19, QED 0.38
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccn2)cc1
InChIKey: FXHYPKBQLOHNHJ-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.64, ALogP 3.87, HBA 5, HBD 3, PSA 117.26, QED 0.52
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)C(C)C)cc3n2)cc1Cl
InChIKey: KUNLAOKMYMOPBI-IBGZPJMESA-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 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.88, ALogP 3.59, HBA 6, HBD 2, PSA 90.88, QED 0.66
Compound (SMILES): CC(=O)N1CCC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: DUMICWTUDQOWDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.49, ALogP 4.04, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZRQVRUCQNNKBGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 881.91, ALogP 8.45, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)cc1C
InChIKey: CBJJVDGOKCKJSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.68, ALogP 5.05, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: XRFGNLFEFGYHSU-JOTOCRJQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 expressed in HEK293 cells incubated for 16 to 24 hrs by FRET assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.46, ALogP 4.42, HBA 6, HBD 2, PSA 89.6, QED 0.6
Compound (SMILES): O=C(O)[C@H]1[C@@H]2C[C@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
InChIKey: PVTQXWOCZXCWFB-MAMSFEPMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.49, ALogP 4.74, HBA 5, HBD 2, PSA 91.34, QED 0.54
Compound (SMILES): CC(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3cccc(Cl)c3)cc2s1
InChIKey: METXIDKXBMLJNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of full length human ERalpha expressed in human HEC1 cells in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.05, ALogP 5.3, HBA 6, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc([C@@H]2CCC[C@H](c3ccc(NC(C)=O)nn3)C2)nn1
InChIKey: YZELSSJQDSPNPP-OKILXGFUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 2.62, HBA 6, HBD 2, PSA 109.76, QED 0.87
Compound (SMILES): COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O
InChIKey: HZZXWFWVQWMGAR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 569.48, ALogP 5.2, HBA 6, HBD 1, PSA 92.78, QED 0.21
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(F)cc2)c1
InChIKey: QNIZIWABKSEUCQ-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.49, ALogP 6.43, HBA 4, HBD 2, PSA 67.79, QED 0.28
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(N)nc4)ccc3s1)CCNC2
InChIKey: VTFCYKJQZMZOOY-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 509.66, ALogP 3.27, HBA 10, HBD 4, PSA 127.08, QED 0.25
Compound (SMILES): Fc1ccc(-c2ccc3ncc(-c4cccnc4)n3n2)cc1
InChIKey: RNILBXCMKKIKQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 290.3, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): NC12CC3CC(F)(CC(C1)c1cc(NC(=O)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc13)C2
InChIKey: YCQJXONOYVGKOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.15, ALogP 7.55, HBA 4, HBD 3, PSA 80.04, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2cc(C)nc3ccccc23)CC1
InChIKey: ZWMPFJHHMXPMEV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 815000 nM (pChEMBL 3.0899999141693115)
Descriptors: MW 269.35, ALogP 2.21, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): C=CCn1cc(-c2ncccc2C#N)c2cc(OC)ccc21
InChIKey: JVSOCROBPDBANX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.34, ALogP 3.77, HBA 4, HBD 0, PSA 50.84, QED 0.69
Compound (SMILES): OC1CCCc2c1[nH]c1ccccc21
InChIKey: GXUZLXNKCOCTLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 15N-labeled recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by saturation transfer difference HSQC NMR analysis
Measurement: Kd = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 187.24, ALogP 2.54, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3cccc(OS(N)(=O)=O)c3)=NN2C(C)=O)cc1
InChIKey: ODRTWMGDPGOWTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 172.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): COc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1O
InChIKey: CILJBVAHTYKDOI-OMUDAWCKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 497.56, ALogP 2.51, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): O=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F
InChIKey: YAYOHXUMNOSODP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.47, ALogP 4.17, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc2nc([C@@H](N)CO)cnc2c1.Cl
InChIKey: ZKCYGCZNLMTVGB-PPHPATTJSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.33, ALogP 1.92, HBA 4, HBD 2, PSA 72.03, QED 0.85
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: YTVFDUBYOHFAKS-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.44, ALogP 0.96, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIKey: FDNSVQPEOSDZPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.58, ALogP 3.66, HBA 6, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: COERTCLBANMLLG-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.9, ALogP 6.01, HBA 4, HBD 2, PSA 79.26, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1
InChIKey: XJKRLEJMJPXVGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 72753 nM (pChEMBL 4.139999866485596)
Descriptors: MW 317.46, ALogP 1.87, HBA 6, HBD 1, PSA 45.98, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)CN)cc3)c12
InChIKey: PGWJMVXANDVSAJ-HNNXBMFYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 223.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.47, ALogP 4.73, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccncc2)n1
InChIKey: VQLSGGSBTNIXEJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1482.32 nM (pChEMBL 5.829999923706055)
Descriptors: MW 367.48, ALogP 3.74, HBA 8, HBD 0, PSA 75.35, QED 0.29
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1cc(N)cnc1C
InChIKey: RHNPIWMTIYZPPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.38, ALogP 4.88, HBA 5, HBD 1, PSA 74.17, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3C(=O)O)cc2)nc2cc(Cl)c(Cl)cc21
InChIKey: YIRGINADQZITKC-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 593.85, ALogP 7.4, HBA 5, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): COc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: VMDWOLUVDRASFP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.56, ALogP 7.21, HBA 4, HBD 1, PSA 56.39, QED 0.25
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21
InChIKey: VRCROMZBHNPBQT-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 441.45, ALogP 4.08, HBA 5, HBD 2, PSA 71.17, QED 0.45
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PAQFIXCBKVQCFX-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 523.7, ALogP 5.47, HBA 6, HBD 3, PSA 93.45, QED 0.26
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: SWEWMDUQEJZUMC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.24, ALogP 1.45, HBA 4, HBD 4, PSA 127.69, QED 0.68
Compound (SMILES): CC(C)(C)c1cc2n(n1)CCN(C(=O)c1ccc3ccccc3c1)C2
InChIKey: FEMZIINXYPGWRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.44, ALogP 3.99, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(CO)nc1-2
InChIKey: UEPPVRZAICCUMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 218.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.51, ALogP 5.08, HBA 5, HBD 2, PSA 67.51, QED 0.67
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIKey: KFRKKJSICJREES-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.44, ALogP 1.4, HBA 5, HBD 1, PSA 88.6, QED 0.89
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(F)cc3Cl)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MJWQFGIMIBRDHA-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 507.01, ALogP 2.47, HBA 7, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: SJSVMGMRQLCIER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.53, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2Br)nn1)C(=O)NO
InChIKey: IRCFSDBRSLBMMV-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.29, ALogP 1.75, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): COc1ccc(OC2CCN(c3ccc(C#N)cc3NC(=O)c3cccn(C)c3=O)CC2)c(F)c1
InChIKey: MKZNIKDMUSGBLB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.51, ALogP 3.7, HBA 7, HBD 1, PSA 96.59, QED 0.58
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(F)cc1F
InChIKey: SGYCGPMBUWGLHB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.9, ALogP 6.28, HBA 7, HBD 2, PSA 95.06, QED 0.28
Compound (SMILES): O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccccc1F
InChIKey: FNICYHPQEDPWCH-PKNBQFBNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 330.36, ALogP 5.19, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1
InChIKey: DNVLSGQWQVJZKR-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 312.33, ALogP 1.64, HBA 6, HBD 1, PSA 91.39, QED 0.86
Compound (SMILES): CC[C@H]1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)[C@@H](CC)N1
InChIKey: YMXGGZUMPVTANX-DOTOQJQBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.68, ALogP 4.96, HBA 7, HBD 3, PSA 75.28, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3sccc3c2)cc1)C1CCCCC1
InChIKey: XMBFRIXXCQULMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.51, ALogP 5.61, HBA 4, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: MBEFGVUBZHPTOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): CC(C)COc1ncc(-c2c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3nn2C)cc1Cl
InChIKey: ARJLXICEGXWDEN-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.96, ALogP 3.55, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: SUZNSOFOXOOFDQ-MHDZGGFOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1737.06
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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)C(C)C
InChIKey: ZVYBTDKQPVHQTF-TUYNJZLPSA-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 1943.12
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OC3CCCC3)ccc12
InChIKey: SBZQXMHDTIKMQT-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.35, ALogP 3.36, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): COc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: CSEFTIOVIZHTNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.49, ALogP 3.47, HBA 5, HBD 1, PSA 42.96, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C[N+]1(Cc3ccccc3)CCCc3cc4c(cc3C1C2)OCO4.[Br-]
InChIKey: OXKLXXNPWIGSHO-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.55, ALogP 5.19, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): C=CC(=O)N1CC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VNHKOUCVWYOOAC-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 519.55, ALogP 4.61, HBA 6, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ncc(-c2ccccc2)s1
InChIKey: FAMUJCWHKNRBBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZIPHZORDFGMXFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 3055.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.52, ALogP 1.89, HBA 11, HBD 2, PSA 192.65, QED 0.16
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCCCC2O)c1
InChIKey: JBGVLSTXJJSANL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.91, ALogP 4.14, HBA 4, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: PGWLIRTZVARMHV-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.73, ALogP 3, HBA 9, HBD 3, PSA 111.88, QED 0.47