lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: ODJCILBZFRVELA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.39, ALogP 3.51, HBA 4, HBD 3, PSA 99.35, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: AWMNQGSLOIJRIT-UHFFFAOYSA-N
Target: Testis-expressed protein 264 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6I9
Assay: Inhibition of TEX264 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.9, ALogP 4.06, HBA 5, HBD 2, PSA 99.85, QED 0.55
Compound (SMILES): COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(-c3ccccc3)nc3c(C)nccn23)c1
InChIKey: KNZNJSNITSGMNY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at inactive state assessed as inhibition of substrate phosphorylation pretreated for 20 mins followed by substrate addition incubated for 1 hr in the presence of ATP by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.47, ALogP 5.07, HBA 6, HBD 2, PSA 89.78, QED 0.38
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2)c1O.Cl
InChIKey: YIKQBBPHPBPWCJ-PPHPATTJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 312.8, ALogP 2.1, HBA 4, HBD 3, PSA 70.59, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: LTGIWDWJRRMWFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.66, ALogP 4.88, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccccn3)c2C1=O
InChIKey: UREFFTTVFVBBOJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 429.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 553.58, ALogP 2.35, HBA 7, HBD 2, PSA 141.77, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(Cc5ccc(Cl)cc5)CC4)n3)nn2)cc1
InChIKey: JAONUWUKJBIBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.04, ALogP 2.26, HBA 10, HBD 1, PSA 132.36, QED 0.36
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: SONSOTYJHQIJQV-JLHYYAGUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(-c4cnc5ccc(-c6cc(F)ccc6F)cn45)ccnc3c2)cc1
InChIKey: BZUSYKCPAOSNNF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 511.55, ALogP 6.57, HBA 5, HBD 0, PSA 64.33, QED 0.27
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-JOCHJYFZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1
InChIKey: XFBQGNNACTXBPY-CQSZACIVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.43, ALogP 3.23, HBA 6, HBD 1, PSA 73.45, QED 0.58
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: GAXWAKXJBZHVQF-ZVENJKCTSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using amfebutamone HCL as substrate pretreated for 5 mins followed by substrate addition and measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.35, ALogP 5.37, HBA 9, HBD 1, PSA 137.37, QED 0.33
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F
InChIKey: HBZOZSIQTBAFAL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 418.4, ALogP 3.74, HBA 5, HBD 1, PSA 80.46, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: YYZQKHGVDKRRAI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.94, ALogP 4.48, HBA 8, HBD 2, PSA 110.51, QED 0.37
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2[nH]c1=O
InChIKey: XKSQRLIEJSXRFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length 6His-tagged PARP1 (unknown origin) incubated for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.48, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.61
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIKey: SECDIGXGCMWRGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(C6CCOCC6)c5)nc34)cc2F)n1
InChIKey: RLCPVMGWZZVSBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 544.59, ALogP 4.59, HBA 9, HBD 2, PSA 136.64, QED 0.32
Compound (SMILES): CN(C)c1ncc(C(F)(F)F)c(-c2cnn3ncccc23)n1
InChIKey: KQBDGPQSSHDOOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.27, ALogP 2.27, HBA 6, HBD 0, PSA 59.21, QED 0.73
Compound (SMILES): CC(C)(C)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JLQUKLIKVDVYRH-DQEYMECFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.59, ALogP 4.3, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): Cc1cc(C(=O)O)ccc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: WIWGOKKQENZUEK-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.53, ALogP 5.42, HBA 5, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](N(C)c4ccc(C#N)c(Cl)c4)CC3)cc2)CC1
InChIKey: JAWDIEKXHJIRDC-HZCBDIJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.03, ALogP 4.14, HBA 5, HBD 1, PSA 62.61, QED 0.72
Compound (SMILES): CCc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cn1
InChIKey: GYJJHWLXCSGMED-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.43, ALogP 3.95, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3cc(F)c5c(N)ncnc53)[C@@H]4O)cc(F)c2cc1F
InChIKey: WPRNOFYKKDCQPH-KFDHBNDTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 484.48, ALogP 2.87, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CO
InChIKey: VPRWLBOFPVIUBO-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.61, ALogP 3.58, HBA 5, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4scnc4c3)cccc21
InChIKey: IEXPPVZEWKILOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.56, ALogP 3.7, HBA 7, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)NC1(C#N)CC1)Cc1ccccc1
InChIKey: MHYCGYWMGKOAIM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.49, ALogP 2.53, HBA 5, HBD 1, PSA 91.02, QED 0.82
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3cc4c(=O)n5c(nc4cc3C)CCC5)cc2c1
InChIKey: XLIHLGPVJKZBHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.43, ALogP 3.39, HBA 5, HBD 2, PSA 89.01, QED 0.56
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)C1)C2
InChIKey: IYQDRMATTARPOL-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.35, ALogP 3.34, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CC(O)(CCCCCCOCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DFPGTDJNXUHNAS-KMUOLSPLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1329.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2COCC[Si](C)(C)C
InChIKey: ZADRZMHDGMGIPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.67
Compound (SMILES): CC1CCN(CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: CRMAPALWSALKCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 493.67, ALogP 6.28, HBA 5, HBD 0, PSA 41.74, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-VZNYXHRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: BGDMMVIAARSUKG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wild type RIPK3 (M1/Q307) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.49, ALogP 3.58, HBA 8, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: KSYJGLHGIWORFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.46, ALogP 3.33, HBA 5, HBD 2, PSA 105.72, QED 0.46
Compound (SMILES): Cn1c(Cc2n[nH]c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: ONGBBHLBRUCXOK-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.52, ALogP 6.02, HBA 7, HBD 2, PSA 105.56, QED 0.16
Compound (SMILES): CCCCC(=O)CCc1cccc(O)c1O
InChIKey: ICJNNDTUEFUEDZ-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 222.28, ALogP 2.79, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGFPTTBQYABSSY-SMRBFFJJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CN1CCc2ccc(Cl)cc2C1c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: WMYZRWPUITZCPU-DUEQQGQNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 578.12, ALogP 2.77, HBA 10, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: PKHMPVRSMJMQFO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.4, ALogP 2.29, HBA 3, HBD 4, PSA 85.6, QED 0.59
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3cccc4c3CCN4C(=O)c3ccc(CNCCO)cc3)cccc21
InChIKey: OPMUKBFYVMWPEO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 590.72, ALogP 3.92, HBA 6, HBD 4, PSA 105.14, QED 0.2
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2(C)CCC2)nn1C1CCCC1
InChIKey: NRVMSZRYQWIGBT-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 565.76, ALogP 5.11, HBA 7, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): CCC(C)C(NC(=O)[C@H](C)n1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NGYRYAGADOWPCO-YNWJMLEKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 24970 nM (pChEMBL 4.599999904632568)
Descriptors: MW 603.61, ALogP 6.86, HBA 8, HBD 2, PSA 124.96, QED 0.17
Compound (SMILES): Cn1cc(-c2ccc(CN3Cc4ccsc4C3=O)c(F)c2)cn1
InChIKey: YDBSSBMILZHJQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 327.38, ALogP 3.44, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1noc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
InChIKey: BYPCCNYNZXFPIJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.59, ALogP 6.98, HBA 5, HBD 1, PSA 55.36, QED 0.3
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCOC3)c12
InChIKey: KHLDKHYDDYZRIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP 3.19, HBA 7, HBD 1, PSA 95.17, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC1=O
InChIKey: CUUZFTQJBQZOTF-ROYSTZOASA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1546.82
Compound (SMILES): CC(C)c1nnsc1C(=O)Nc1cnc2c(F)c(F)ccc2c1
InChIKey: WJTJDVVEZLTLGN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 334.35, ALogP 3.74, HBA 5, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIKey: VJSNNBDPTLXPPT-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.47, ALogP 3.12, HBA 6, HBD 4, PSA 130.23, QED 0.45
Compound (SMILES): Cn1ccc(-c2cc(C(N)=O)ccn2)n1
InChIKey: VZPYZVGEIMLMGX-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 0.58, HBA 4, HBD 1, PSA 73.8, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3Cl)CC2)ccc1O
InChIKey: MZMPRWUXMXDAFP-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.88, ALogP 3.41, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc2nncn2c1
InChIKey: LVSXYWNTTQNPBL-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.41, ALogP 2.26, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Cc1cc2c(NC(=O)CC#N)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: IQOBIILTMFXGDH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 692.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.34
Compound (SMILES): O=C(O)c1ccc2c(=O)c3ccccc3oc2c1
InChIKey: NXAIAURQPGLUAY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.66
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(F)cncc2C(N)=N1
InChIKey: CHSCSEXKGPIJCF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.68
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccc(O)cc2)CCP1(=O)O
InChIKey: RPSUUUMUOBONAG-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 356.36, ALogP 1.43, HBA 5, HBD 4, PSA 124.09, QED 0.43
Compound (SMILES): NCc1ccc(-c2nc(N)c(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: MSPCIARYHJQCAG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.55, ALogP 2.69, HBA 7, HBD 4, PSA 125.1, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: VECHFXRWBBRITA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.44, ALogP 4.27, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): O/N=C(/Nc1ccc(F)c(F)c1)c1ccc2occc2c1
InChIKey: CPOQITRTBPEMKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 288.25, ALogP 3.96, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccs1
InChIKey: CCHMDLNQDIRPFB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 366.52, ALogP 2.4, HBA 5, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIKey: LPHCNLPTWCGOEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 68.81 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.93, ALogP 3.49, HBA 8, HBD 4, PSA 105.65, QED 0.33
Compound (SMILES): CCCCNC(=O)COc1ccc(C(=O)c2c(CCCC)oc3ccccc23)cc1
InChIKey: MDWCMLKZWQGGJN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 407.51, ALogP 5.3, HBA 4, HBD 1, PSA 68.54, QED 0.35
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: FBVJPIRVTFPMGB-NDENLUEZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 6914 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.47, ALogP 4.95, HBA 5, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: CHNCXKMYDUWVGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 382.36, ALogP 4.05, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)NS(=O)(=O)C3(C)CC3)CC2)c(=O)c2c(C)c(-n3nccn3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: IBCNMDQLADQYKU-MTQWNXOMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HepG2 cells assessed as lipid content using 13C-labelled acetate as substrate incubated for 1 hr followed by substrate addition and measured after 24 hrs by QTOF mass spectrometer
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 710.84, ALogP 3.08, HBA 14, HBD 1, PSA 165.64, QED 0.24
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccsc3)cc2)cc1
InChIKey: WPCQAEQQDPBBPO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 455.63, ALogP 5.41, HBA 6, HBD 3, PSA 75.86, QED 0.35
Compound (SMILES): CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
InChIKey: KASWNWVAOVGTLI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 3, HBA 6, HBD 0, PSA 51.25, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: VMWOCTGPYZQSQM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.16, ALogP 4.58, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: GZWHBJQJDPZTNY-WQIFRTTPSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 182.35 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.63, ALogP 0.21, HBA 11, HBD 4, PSA 178.89, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: GDRBFJBZPOXYEE-CUQROXPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 637.68, ALogP 3.85, HBA 12, HBD 0, PSA 153.62, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)n1ccc2cc(Br)cnc21
InChIKey: IYYYUUWIBAFMSH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 25310 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.28, ALogP 3.9, HBA 5, HBD 1, PSA 81.06, QED 0.52
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1
InChIKey: MLGPJPYFHAIWJL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.95, ALogP 4.09, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(COc3cc(OCc4cccc(C#N)c4)c(CN4C[C@H](O)C[C@@H]4C(=O)O)cc3Cl)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QHUVAWYXHOMQHJ-PZSMLTKBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 717.22, ALogP 7.8, HBA 8, HBD 2, PSA 121.48, QED 0.14
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NCCF)cccc43)c2)cc1F
InChIKey: PZWPERBCYOOPLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 423.46, ALogP 4.21, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AHZDCBSFIJQJME-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): COCCCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: MCSDDJPYBXCCHY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.81, ALogP 4.7, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: ZDMNBFRGLJDTJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.9, ALogP 5.52, HBA 5, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): Cc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: RVMGWRGTKNFFEY-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 275.31, ALogP 2.62, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(-c4cn[nH]c4)ccc3[nH]2)n1
InChIKey: CCPVZOJLKCKCHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 412.46, ALogP 4.04, HBA 6, HBD 3, PSA 117.17, QED 0.4
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: WRNDRGCONGZDSY-OIDHKYIRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 506.73, ALogP 6.68, HBA 3, HBD 3, PSA 44.29, QED 0.18
Compound (SMILES): Cc1ccc2c(n1)CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13
InChIKey: DZDOLDPTCSYIGP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.46, ALogP 1.68, HBA 7, HBD 2, PSA 91.21, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(OC)c2)[C@H]1NC(C)=O
InChIKey: LACVXTYERDUAOX-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 462.55, ALogP 1.86, HBA 6, HBD 5, PSA 138.02, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: LYWSOANQCURJQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 563.72, ALogP 5.65, HBA 7, HBD 1, PSA 89.87, QED 0.28
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3ccc(Cl)cc3)ccc2O1
InChIKey: CTELNRNAFFFVKA-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): Cn1c(Sc2cccc(C(F)(F)F)c2)cc(=O)n(O)c1=O
InChIKey: OFOKIZSTYSAQFD-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 318.28, ALogP 1.95, HBA 6, HBD 1, PSA 64.23, QED 0.68
Compound (SMILES): CCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: YKOHCRNXFVEHEL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.65, ALogP 3.8, HBA 8, HBD 0, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: YAUJWAYNDLEEDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 529.64, ALogP 4.88, HBA 7, HBD 1, PSA 95.58, QED 0.28
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2ccccn12)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: LFGXQZDCQZGRCT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by SRB assay
Measurement: Kd = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.47, ALogP 3.94, HBA 5, HBD 1, PSA 80.54, QED 0.55
Compound (SMILES): Cc1cnccc1[C@H]1CC[C@@H]([C@@H](C)NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: HUWUGGMHMBFNPE-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.9, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIKey: RUADLYXYPZRIQS-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 419.47, ALogP 3.04, HBA 8, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: XMSRBBZGAAAAQD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 403.42, ALogP 2.29, HBA 6, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KAIONIQEBSOVKY-KTMLXKOJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1257.5
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1
InChIKey: XRSBQHVZVUADSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 452.47, ALogP 3.24, HBA 7, HBD 2, PSA 110.39, QED 0.43
Compound (SMILES): CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DZFZBMZVMBCIHF-GJSYTKBOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1109.27
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C
InChIKey: ZMZLMWUNDPFSNY-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.43, ALogP 4.93, HBA 3, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1.O=CO
InChIKey: VTVNYDXDNLZHNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39