lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2nc(C(=O)NNC(=O)c3ccccn3)cs2)cc1
InChIKey: BUFFXKNKVTWLQB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.43, ALogP 2.35, HBA 6, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(C)c2)c2ccccc21
InChIKey: GJDUNGUDLCUYKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 3.37, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccc(Br)cc1
InChIKey: QWRMXGLKYCSKJB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.15, ALogP 1.92, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4c(C)cccc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: MNLFCGJKTJNYLD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.03, ALogP 6.19, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C
InChIKey: LDJAEMRUKSAODL-CPNJWEJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.56, ALogP 6.94, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cccc(N)c1
InChIKey: NRDXLOGJUMAQCQ-IUYLSVMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 423.42 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.39, ALogP 2.53, HBA 4, HBD 3, PSA 79.51, QED 0.42
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cncc(-c3ccncc3)c2)c1
InChIKey: LKFCVRWEERLVQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.42, ALogP 2.96, HBA 6, HBD 1, PSA 90.41, QED 0.72
Compound (SMILES): CC(=O)N1CC(C)N(Cc2ccccc2)c2ccccc21
InChIKey: GDVBEYMBIGHISG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: ALEOSAXDAUEICY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484.98, ALogP 2.93, HBA 6, HBD 0, PSA 75.21, QED 0.67
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4F)c3=O)cc2)ccn1
InChIKey: MJHSGZFYJYAKDV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 537.55, ALogP 5.1, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CXQCIWGEISYBCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(Cl)c4)cc3)c3cnccc32)C1
InChIKey: ONDXAUUTDOFMBH-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Assay: Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 μM peptide substrate were incubated in a reaction buffer compose of Hepes 50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Eμ-labeled antibody and XL-665 in 1ÃDetection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVisionÂ® Multilabel Reader, Perkin Elmer) with an excitation wavelength (λEx) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.95, ALogP 5.89, HBA 5, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCC(C(N)=O)CC3)c2)cc2c1OCC2)C(=O)O
InChIKey: DIWIBSSMPDTWOD-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 697.84, ALogP 2.29, HBA 9, HBD 7, PSA 230.03, QED 0.07
Compound (SMILES): O=C(NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: OZHPPGRKGXZAJO-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 addition of substrate measured after 5 mins
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.04, ALogP 6.25, HBA 5, HBD 4, PSA 102.93, QED 0.19
Compound (SMILES): C#Cc1cc2nsnc2cc1[N+](=O)[O-]
InChIKey: KUBCKUYRLUNDHC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 29950 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.2, ALogP 1.58, HBA 5, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)C2c1cc2ccccc2n1Cc1ccccc1
InChIKey: XFYOFGZNCQIKDF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18410 nM (pChEMBL 4.739999771118164)
Descriptors: MW 451.57, ALogP 6.45, HBA 4, HBD 0, PSA 48.3, QED 0.46
Compound (SMILES): Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12
InChIKey: ZEZSYOUSBABXTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.4, ALogP 4.59, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(n2cnnn2)=NC1c1ccc(F)cc1Br
InChIKey: VTYAPVUNKBVZAR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 494.33, ALogP 1.27, HBA 10, HBD 1, PSA 106.76, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: UHEHOIAFZLHAJN-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.63
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3Cl)ccc21
InChIKey: YUVNYENYNAULJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 69260 nM (pChEMBL 4.159999847412109)
Descriptors: MW 495.98, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=C(Cc1ccc(OCC(F)(F)F)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: JQAPPDSVWXLUJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.35, ALogP 3.73, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: FCMNXGJPIJFWQV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 659.67, ALogP 5.44, HBA 8, HBD 2, PSA 126.9, QED 0.28
Compound (SMILES): Nc1nc(Nc2cn[nH]c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: RNKSOQFLWVJNQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 484.5, ALogP 3.4, HBA 9, HBD 4, PSA 147.63, QED 0.29
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: RYNCIRHFWHWLPR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.4
Compound (SMILES): CC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
InChIKey: ZJPPBOPPXGYNJO-PCEFODJASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 4.42, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZNEHERHXSWIHCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.54, ALogP 4.25, HBA 7, HBD 2, PSA 138.81, QED 0.48
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCN)c1
InChIKey: YUXVYCQJBTYWCS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.38, ALogP 1.38, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): O=C(CCCCCc1ccc(Cl)cc1)N1CCOC1=O
InChIKey: UTOBQJHNCKBEPD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.77, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: MWEPZWJIXNOHQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 9.63 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.88, ALogP 5.37, HBA 6, HBD 1, PSA 77.35, QED 0.41
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccc2c(c1)OCO2
InChIKey: YPTRUQIBOQIVGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 66730 nM (pChEMBL 4.179999828338623)
Descriptors: MW 347.37, ALogP 2.89, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): COc1cc(CN2CCN(c3ccccn3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: FRTCXYFPEXRDFS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.58, ALogP 3.51, HBA 7, HBD 1, PSA 71.17, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c1
InChIKey: GVANVBQPWRGWKR-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 718.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 479.34, ALogP 2.31, HBA 6, HBD 3, PSA 130.72, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): CCCCCCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: QYMYVDVIXGVLGX-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.01, ALogP 5.49, HBA 7, HBD 3, PSA 93.68, QED 0.38
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
InChIKey: NVSDVVIYVGGEJU-RRPNLBNLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.68, ALogP 5.59, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1
InChIKey: ZNTIXZUNBCYJQD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.52, ALogP 3.39, HBA 7, HBD 4, PSA 128.18, QED 0.33
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: MRDZRUCINHCHGJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc peptide as substrate
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 460.49, ALogP 4.07, HBA 7, HBD 2, PSA 99.02, QED 0.23
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC5CCCCC5)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: IXNKGJOCQOIPQU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 660.69, ALogP 6.57, HBA 12, HBD 1, PSA 170.17, QED 0.12
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: WMWOPFSJDLGPLK-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.32, ALogP 5.99, HBA 6, HBD 1, PSA 90.66, QED 0.34
Compound (SMILES): CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)SCF)C1
InChIKey: CZJZTTKHGBWDAL-OOXXBYQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 525.68, ALogP 5.07, HBA 5, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C1c2ccccc2CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: OJYOSRIPIOKKLN-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.43, ALogP 4.13, HBA 3, HBD 1, PSA 45.47, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UONQPTDUVPPQHY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Nc1ccc2[nH]c3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: SBIIUARDJDQWEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.25, ALogP 4.67, HBA 3, HBD 3, PSA 66.73, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1cccnc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: LHHPQWNAXUSMSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.35, ALogP 5.62, HBA 5, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)NC1CCN(CCO)CC1
InChIKey: MNFQXKXNTYNKAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 504.66, ALogP 1.53, HBA 8, HBD 4, PSA 112.91, QED 0.25
Compound (SMILES): Oc1ccccc1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: CCZOHCQQAGPMIX-KGENOOAVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 25130 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 4.72, HBA 3, HBD 1, PSA 41.82, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2C(C#N)=C(N)N=C3SC(=S)NN32)cc1
InChIKey: VUJPCCOLZVFOBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.44, ALogP 1.7, HBA 7, HBD 2, PSA 80.68, QED 0.8
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4C[C@@H](O)CN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: ADXOZOVNROKIEM-GBESFXJTSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 431.97, ALogP 1.37, HBA 7, HBD 3, PSA 97.54, QED 0.67
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)c1
InChIKey: FGBXLDOFGLKHKZ-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 478.53, ALogP 2.82, HBA 5, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): c1ccc(Cn2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)nc1
InChIKey: QRHZZJBOUSWBHG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.38, ALogP 4.02, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1)NO
InChIKey: HVLIOORSMFURQZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIKey: RPCALRBJAYDENZ-DHDCSXOGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.32, ALogP 3.22, HBA 4, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCCCN3CCCCC3)cc1)C2
InChIKey: KXXFNJCMRLWKHY-LTGZKZEYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.51, ALogP 4.77, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: IGUMMNSKDYOIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NCNc3n[nH]c(=S)s3)cc2)n1
InChIKey: TVHVKSSKUINSRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.52, ALogP 2.58, HBA 9, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1ccc(-c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MJBXVCDLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): O=C(NCC(O)CNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: LPLNPMYYLNXSAS-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 addition of substrate measured after 5 mins
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 542.04, ALogP 5.22, HBA 6, HBD 5, PSA 123.16, QED 0.19
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)C4=CC(=O)O[C@](O)(C[C@]12C)[C@@]43C
InChIKey: PYBQPMPMHPWQPE-SKULXOHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 588.69, ALogP 3.24, HBA 9, HBD 4, PSA 167.66, QED 0.26
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)CCC2NCCOc1cc(F)ccc1F.Cl
InChIKey: RJBMDLLYHGJSET-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.42, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccc(O)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UUAODUOAAGQZHX-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.54, ALogP 4, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(O)CCCN3S(C)(=O)=O
InChIKey: CGWLLLRUYMVMJO-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.47, ALogP 3.19, HBA 5, HBD 2, PSA 99.85, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: POWJLFMCKZCSEG-DLKTZTDGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 incubated for 30 mins using H3K4me2 peptide substrate by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1349.56
Compound (SMILES): COc1ccc(-c2ccc3ncc(S(=O)(=O)N4CCN(c5ccccn5)CC4)n3n2)cn1
InChIKey: LQZLTACEZIOIIY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.51, ALogP 1.71, HBA 9, HBD 0, PSA 105.82, QED 0.45
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1
InChIKey: HEVYKFASCFEPAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 437.57, ALogP 3.12, HBA 6, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)C(=O)C2
InChIKey: BSTDXNRTONCMRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01672 nM (pChEMBL 10.779999732971191)
Descriptors: MW 434.88, ALogP 4.33, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1cnc3ccc(-c4ccnc5[nH]ccc45)nn13)CNC2
InChIKey: RFGUEGZAUZFMNC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.43, ALogP 3.55, HBA 6, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)Nc4ccccc4OC)c(C(C)C)cc3CC[C@@H]12
InChIKey: JIJVWCYWVTUNJB-BYCKWRNWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(C)C2CCCCC2)cc1
InChIKey: QYUQUPONYWVNRL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.57, ALogP 6.77, HBA 3, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C
InChIKey: BYWNBAAYIRBHCX-WSDLNYQXSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of Escherichia coli UPPP expressed in Escherichia coli C41(DE3) using FPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.45, ALogP 3.09, HBA 4, HBD 3, PSA 87.15, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: FDXZGWQSSQEQFD-JTQLQIEISA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.28, ALogP 0.21, HBA 5, HBD 5, PSA 135.96, QED 0.34
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: YRHPYZLJFJBTGA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.28, ALogP 5.62, HBA 4, HBD 3, PSA 79.04, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCC(=O)NO)cc2)c2ccccc2n1
InChIKey: HHHOAMDOELNONB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.44, ALogP 1.91, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1)C(=O)O
InChIKey: HQTQHGVVQYWFJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.34, ALogP 3.27, HBA 5, HBD 1, PSA 93.81, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: VYDNOKLVKMWEMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 631.49
Compound (SMILES): Clc1cccc(Nc2ncc3ccccc3n2)c1
InChIKey: VLRGFVGDCMNXPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2NC2CCCCC2)cc1
InChIKey: CIAPSPYVIRZMQN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.55, ALogP 6.75, HBA 3, HBD 4, PSA 90.46, QED 0.34
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CC(C)(C)C
InChIKey: BONIRPMJEKDABR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 413.35, ALogP 4.13, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@@H]1CCC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: VINKRQGBNURJHR-ABIAIDLYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MAGL expressed in Escherichia coli using 2-AG as substrate
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 440.76, ALogP 8.87, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)CC(NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: IODIKJYTXTYRCE-QSLFQWCZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.42, ALogP -0.16, HBA 7, HBD 3, PSA 142.11, QED 0.43
Compound (SMILES): N[C@H]1CC[C@@H](NCc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIKey: LZJABIHXXPLMEI-CALCHBBNSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.51, ALogP 3.43, HBA 8, HBD 3, PSA 106.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZLOZUJAXLMKVNG-VABKMULXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 564.71, ALogP 1.37, HBA 7, HBD 3, PSA 150.98, QED 0.32
Compound (SMILES): CCC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: BRRMXZJHBNJKLR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.3, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3OCCO3)c2n1
InChIKey: GFFVAKKFWQHFLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 0.71, HBA 10, HBD 2, PSA 102.25, QED 0.65
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: UUJXRUUTSYQIAX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: DNZLZYBBBDESQB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.64, ALogP 6.24, HBA 4, HBD 3, PSA 92.45, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIKey: NXVTZWGZZGMQMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 3.22, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCCCC2)cc1
InChIKey: NFOCHEKGCNGGKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.65, ALogP 6.1, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc2NC1=S
InChIKey: LUULSNDYNAEAFH-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.87, ALogP 5.97, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2ccc(F)c(Cl)c2)cc1
InChIKey: QPNPMAJDUMICKQ-JJIBRWJFSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.82, ALogP 4.95, HBA 4, HBD 1, PSA 65.25, QED 0.48
Compound (SMILES): C=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: Poly(Glu, Tyr) 4:1 as a substrate for enzyme catalyzed reaction was diluted with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4) to g/mL to coat a ELISA plate. The plate was cultured at 37° C. for 12-16 h, washed with 200 μL/well of T-PBS (PBS containing 0.1% of Tween-20) three times, and dried in an oven at 37° C. for 1-2 h. Into the above ELISA plate coated with the substrate, an ATP solution diluted with a reaction buffer (50 mM HEPES, pH 7.4, 50 mM MgCl2, 5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was first added at 50 μL/well (concentration of 10 μM). Then, a test compound diluted by 1% DMSO to a suitable concentration was added (10 μL/well), and negative control well and positive compound control well were provided separately. Finally, the reaction was initiated by adding BTK tyrosine kinase protein diluted in 40 μL of reaction buffer.The above reaction system was placed on a shaker (100 rpm) at 37° C. for 1 h, then washed with T-PBS for three times, primary antibody PY99 (Cell Signaling Technology) was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, secondary antibody horseradish peroxidase-labeled goat anti-mouse IgG was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, 2 mg/mL of OPD developing solution was added at 100 μL/well, and the reaction was conducted in the dark at 25° C. for 1 to 10 minutes. Then the reaction was quenched by adding 2 M H2SO4 at 50 μL/well. The data were read on a wavelength-tunable microplate reader ELISA SPECTRA MAX 190 at a wavelength of 490 nm.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COCCOCOc1c(Cl)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SLNCTKGASCOEAI-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.07, ALogP 7.72, HBA 4, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)Nc1nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1NC2
InChIKey: DIMWXFNBLALTON-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.59, ALogP 6.06, HBA 8, HBD 4, PSA 122.84, QED 0.19
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RMGBACQDIOIZHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.8, ALogP 3.15, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)nc1
InChIKey: PDKMXIMHUNHPFC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 374000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65