lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Oc2nc3cc(C(F)(F)F)ccc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: VPGPLKYFASSHAY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.47, ALogP 6.29, HBA 4, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): Cl.N=C1Cc2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: RSUSUFDLPQPVIF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.74, ALogP 3.88, HBA 1, HBD 1, PSA 27.09, QED 0.87
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCC(=O)Nc1ccccc1C(C)C
InChIKey: MHDALBFWKOEXAK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Displacement of 125I-ET1 from pig ETB receptor transfected in grivet COS7 cells
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 703.86, ALogP 6.74, HBA 10, HBD 2, PSA 141.21, QED 0.15
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21
InChIKey: OBZZQHAJJICIHN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.37, ALogP 3.09, HBA 5, HBD 1, PSA 81.06, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)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)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(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)N[C@@H](CCC(=O)O)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)[C@@H](C)O
InChIKey: GENZJZXBAMALHC-PCBJKIODSA-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 presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 3676.19
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)N1CCOCC1
InChIKey: OSWGBHLYHMIZMH-GSDHBNRESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 588.75, ALogP 2.82, HBA 7, HBD 3, PSA 143.14, QED 0.27
Compound (SMILES): CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIKey: AKBNGGYXMZTHEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538.58, ALogP 4.43, HBA 7, HBD 2, PSA 93.28, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)C(N)=O
InChIKey: SSIABNCMWUTBHR-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.55, ALogP 1.19, HBA 10, HBD 2, PSA 144.39, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)c(Cl)c2c1
InChIKey: LVKUSVABAHCXHF-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.96, ALogP 3.96, HBA 7, HBD 1, PSA 105.76, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C/C(=O)c2ccc(OCCN(CC)CC)cc2O)cc1
InChIKey: SKZQXYZAXPCLLM-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.61, ALogP 4.73, HBA 6, HBD 1, PSA 62.24, QED 0.31
Compound (SMILES): CC(C)CN1CCc2c(ccc3[nH]ccc23)C1c1ccc(/C=C/C(=O)O)cc1
InChIKey: HRLHOAPGBLHTAI-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.48, ALogP 4.87, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc(OC)c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SSVNZWIKGPQISS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 517.59, ALogP 3.37, HBA 9, HBD 3, PSA 120.95, QED 0.37
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: HQLYDYYQRFGZDZ-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 526.6, ALogP 4.22, HBA 9, HBD 4, PSA 150.71, QED 0.11
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cn1
InChIKey: ARDJWVHRRXSBIV-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.29, ALogP 4.34, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): CC(C)(CO)C(=O)N1N=CCC1c1ccccc1
InChIKey: RXJBQPCHLHSHKT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.31, ALogP 1.96, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WZUYKRFTVTYHMG-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 540.67, ALogP 2.3, HBA 8, HBD 3, PSA 129.31, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIKey: BNNJXUXURICCOV-XHFAFUTOSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.57, ALogP 3.86, HBA 6, HBD 1, PSA 94.63, QED 0.5
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: XPEJZXWPKDAYFX-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 738.98, ALogP 5.48, HBA 11, HBD 1, PSA 123.57, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
InChIKey: DUKSKPMBVYFYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.63, ALogP 4.78, HBA 5, HBD 2, PSA 90.66, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1
InChIKey: UOGGPQAIKBSQOW-BXVZCJGGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 641.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 525.59, ALogP 4.65, HBA 5, HBD 3, PSA 133.96, QED 0.34
Compound (SMILES): COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)nccc2c1
InChIKey: QBRFLMCPVOBSGI-FQEVSTJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.49, ALogP 2.33, HBA 8, HBD 2, PSA 122.8, QED 0.63
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(C2=CCOCC2)cn1
InChIKey: OJNQROPSWJFXHA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 356.38, ALogP 2.83, HBA 6, HBD 2, PSA 94.6, QED 0.86
Compound (SMILES): C#CCNC1CCc2c(NCc3ccc(C)cc3)cccc21
InChIKey: OQECHYCINKIKRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 290.41, ALogP 3.82, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCN(C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1)C(C)C
InChIKey: IWRIPKVWTDSOGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.46, ALogP 3.61, HBA 2, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: RFOLJRRGSYZBOV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 2.8, HBA 6, HBD 1, PSA 93.36, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(NC(C)=O)[nH]1)cn2S(=O)(=O)c1cccc(F)c1
InChIKey: YDQVLCUOXBQXGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 3.37, HBA 6, HBD 2, PSA 106.08, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)c2nc(-c3ccccc3)sc2n1
InChIKey: FUVZYZDHLRFYFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.86, ALogP 4.97, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cccc(Cl)c3)ccc21
InChIKey: KLUVBVFLFHBDOC-ZVHZXABRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 5.23, HBA 3, HBD 1, PSA 46.39, QED 0.38
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3cccc(CO)c3)ccc12
InChIKey: ORMCLNIKEVJJOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: XSLQGRLIVLDGLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.52, ALogP 3.23, HBA 6, HBD 0, PSA 54.51, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: PUEQNBHYHQKBQD-PNHLWVRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 436.68, ALogP 5.87, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
InChIKey: MNNCUNTYMFRLIG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 202.05 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.53, ALogP 4.45, HBA 9, HBD 0, PSA 92.67, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: MSOAQSHQVPUNGD-DMMHKGTISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.77, ALogP 2.69, HBA 7, HBD 4, PSA 196.22, QED 0.13
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.362 nM (pChEMBL 9.4399995803833)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: LAFMJQTZSZZYJE-RSLIBYSRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1003.65
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: GDGUKDOXAGPDOB-KOIYBHTRSA-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 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2519.02
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCN2C
InChIKey: GCBCUGUHQLGFDO-VSGBNLITSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 728.74, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.05
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5c(c4)Cc4ccccc4-5)ccc3OC[C@H]21
InChIKey: DESXWTHSPLQRFM-BVRKHOPBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.65, ALogP 5.39, HBA 5, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)O
InChIKey: NSBKGUXMULPRIR-WYTQEFFASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 781.87, ALogP 4.45, HBA 10, HBD 7, PSA 227.13, QED 0.1
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCCCC5)nn34)cc2s1
InChIKey: VBTWSMPFFTZRBM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 568.73, ALogP 4.44, HBA 11, HBD 2, PSA 118.8, QED 0.3
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COCC(CO)(CO)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: OBKPWSDOCBHIBP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.66, ALogP 3.27, HBA 8, HBD 3, PSA 121.58, QED 0.27
Compound (SMILES): c1ccc(COc2ccc(-c3nn(-c4ccccc4)cc3-c3cc(-c4ccccc4)no3)cc2)cc1
InChIKey: JOQSPFUULWBKLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.54, ALogP 7.44, HBA 5, HBD 0, PSA 53.08, QED 0.24
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1
InChIKey: VZMSIUKHXRSPSY-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.59, ALogP 3.6, HBA 8, HBD 2, PSA 98.47, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1
InChIKey: NXJOAQYKROEWPP-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.5, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1
InChIKey: GJCLSMLUWFQTQP-NZTKNTHTSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala-Leu-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 743.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 735.92, ALogP 1.56, HBA 9, HBD 5, PSA 178.7, QED 0.12
Compound (SMILES): COc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: GHJYUPXTTAJVPM-DMDPSCGWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.51, ALogP 0.58, HBA 12, HBD 3, PSA 177.7, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: HLIZEAZXGXRHKD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 2.88, HBA 2, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2Cl)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: LAMJMZUYCZYKNH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.83, ALogP 4.21, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): c1ccc(Cc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: VELJKZCOFOESAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 6152 nM (pChEMBL 5.210000038146973)
Descriptors: MW 235.29, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: FFGKAPZKYVEJJX-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.01, ALogP 4.6, HBA 6, HBD 2, PSA 117.18, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: KLOWARUQPQJIBI-ACRUOGEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 4.55, HBA 3, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: CVWAQUMDJPVBTJ-JHSJAXKESA-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 inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2478.89
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3cccc(F)c3C)OCC4)cc12
InChIKey: UBJJQXXWGRHIDV-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.43, ALogP 4.48, HBA 5, HBD 1, PSA 75.86, QED 0.55
Compound (SMILES): O=C(OCCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: TZADATSLTAFDKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.35, ALogP 5.27, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: UNYYQSKZKRSVBW-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.86, ALogP 1.21, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: XZWVSTWGJUAENP-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 by Q-patch clamp assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.58, ALogP 4.52, HBA 8, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]c(N(C)C)nc21
InChIKey: QBANGRVBRXSUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.39, ALogP 2.16, HBA 8, HBD 2, PSA 118.86, QED 0.58
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1
InChIKey: GSEDSENUFUAPAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1nc(C)c(C(=O)NC2CCCc3ccccc32)s1
InChIKey: QAPZQGSEDRMARM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 = 436.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 286.4, ALogP 3.57, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: KZYOQGXKHMLTMP-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 447.9, ALogP 5.36, HBA 4, HBD 2, PSA 78.05, QED 0.43
Compound (SMILES): Cc1cccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)c1
InChIKey: YDHMHTQQGBWVTQ-XXLQSDOLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.54, ALogP 0.6, HBA 7, HBD 4, PSA 116.09, QED 0.52
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(Cl)c3C2)CC1
InChIKey: JKRQNNXDKNTEDN-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3OC(F)(F)F)CCC(F)(F)CC2)CC1.Cl
InChIKey: SPJINRRXKMRGOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 547.97, ALogP 3.88, HBA 5, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: MGXFOJWDARJGJK-KSFYIVLOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.52, ALogP 5.65, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12
InChIKey: NHGVWCUJKHRCDI-GNBIQWSPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 517.46, ALogP 4.81, HBA 7, HBD 1, PSA 87.38, QED 0.52
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccc(F)c1
InChIKey: VZOGCCZCPQTNOO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.5, ALogP 4.83, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Br)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WQAWRVFTCNGLHN-ORVVPLSJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.27, ALogP -0.38, HBA 12, HBD 5, PSA 176.82, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)cc1
InChIKey: GNYSTCSLKIELMD-KGENOOAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 386.48, ALogP 2.09, HBA 5, HBD 2, PSA 104.86, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)Cn2nncc2-c2ccccc2)n(C2CCCCC2)n1
InChIKey: OMLKEGKBIMPMII-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.45, ALogP 3.59, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QXUJSELRLOECDC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.24, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(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)N[C@@H](CCC(=O)O)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)[C@@H](C)O
InChIKey: FMHDZURAMCTRBZ-PJZWLQGCSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 4256.82
Compound (SMILES): COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIKey: MMSLNHRRTRWHIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 424.54, ALogP 4.37, HBA 5, HBD 0, PSA 51.24, QED 0.59
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](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)[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)N[C@@H](CCC(=O)O)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)[C@@H](C)O
InChIKey: APCSYAYQKVSAFN-XJNJDZHKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3236.59
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC3CCCCCC3)CCCC(C)(C)[C@@H]1CC2
InChIKey: LWLGNDZEEFYSRB-KDYSTLNUSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.63, ALogP 6.07, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4nccnc34)cc12
InChIKey: LHTDECDQYAWXDZ-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 266.26, ALogP 2.55, HBA 6, HBD 2, PSA 92.52, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UPTWBUUDINOIEZ-RPIBLTHZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.12, ALogP 5.97, HBA 8, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): CC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CC(=O)Nc1ccccc1CCN1CCC2(CC1)CN(c1ccccc1)C(=O)C(C)O2
InChIKey: BROIIODYMJKYAW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(OCc3ccccc3)c12
InChIKey: HNMFSFNLZLLKAT-RBISFHTESA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 5.92, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: ZIUYXSVLMAPJBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.52, ALogP 1.74, HBA 9, HBD 4, PSA 164.46, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12
InChIKey: VTNCZBXJSGKDLS-SFTDATJTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-LTT-SRIF-28 from recombinant human SST2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.58, ALogP 1.36, HBA 5, HBD 4, PSA 144.38, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1OC(F)(F)F)N=C2c1ccccc1
InChIKey: KZKPKVMAYKNNDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.54, ALogP 6.32, HBA 5, HBD 1, PSA 69.15, QED 0.39
Compound (SMILES): O=S1(=O)CCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OTANMLXYJSHLHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in HEK293 cells assessed as N-formylkynurenine formation by measuring kynurenine level incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 463.29, ALogP 1.67, HBA 8, HBD 3, PSA 132.95, QED 0.26
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(C4CCCCC4)n3C)CC2)CC1
InChIKey: VYQGDEGEWDOYTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 12584 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.75, ALogP 5.74, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCCc1ccccc1O
InChIKey: YXBKYDUDQYLKRR-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using butyrylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins Dixon/Cornish-Bowden plot analysis
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.56, ALogP 6.35, HBA 5, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): Cc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIKey: SMERLNWZQNOFHL-XXLQSDOLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.54, ALogP 0.6, HBA 7, HBD 4, PSA 116.09, QED 0.52
Compound (SMILES): COc1ccc(Nc2c([N+](=O)[O-])cnc3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)cc1
InChIKey: LAGDYXRLMLJWBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 502.57, ALogP 5.8, HBA 8, HBD 1, PSA 98.99, QED 0.15