lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4Cl)cc23)CC[C@]1(C)N
InChIKey: BAFOJAKEJZYHNX-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(-c2ccccc2)n1
InChIKey: TVQIAQPBIDLYOL-OYRHEFFESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.54, ALogP 4.03, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)c2ccccc21
InChIKey: IMVRUPICRVHSAZ-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 by Ellman's method
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 271.36, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CN1CCc2c(sc3nc(Cc4ccc(-c5ccccc5)cc4)[nH]c(=O)c23)C1
InChIKey: AHPDGJWSSIBGGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 4.23, HBA 4, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(/C=N/O)cc3c2)CC1
InChIKey: WUKHFCSRRUQMMT-HKOYGPOVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)cnc2c1=O.Cl.Cl
InChIKey: NSJVPMIIGCYPPE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.42, ALogP 2.28, HBA 5, HBD 2, PSA 104, QED 0.74
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: LAAGTILBQXJMHM-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by flow cytometry
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.42, ALogP 3.26, HBA 5, HBD 3, PSA 104.73, QED 0.76
Compound (SMILES): Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIKey: YOWPJBDLRHBQKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.88, ALogP 2.79, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
InChIKey: SOAAMBFMHFMYFB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 291.31, ALogP 3, HBA 6, HBD 1, PSA 68.25, QED 0.63
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: DEEXRSVPPIHRPQ-HHHWCONFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 1463.79
Compound (SMILES): Cc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: ATODVBDYYQZKSJ-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2nc(Nc3ccc(Cl)cc3F)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QKIBRDGEKNXZLL-UQCYUJMQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 578.05, ALogP 4.78, HBA 10, HBD 3, PSA 123.14, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: QQBWBLRTKSXGTQ-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)cc(F)c34)cc2)CC1
InChIKey: BMVFCJGZPZRJKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 219.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CC1(O)CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1
InChIKey: NDKLFAFRLMGBMW-QHCPKHFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 420.52, ALogP 3.18, HBA 8, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(CC4CCNCC4)CC3)cccc2n1
InChIKey: JTQUNOCVLDTSPO-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 370.5, ALogP 1.88, HBA 7, HBD 3, PSA 102.32, QED 0.74
Compound (SMILES): Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
InChIKey: JCEJQXMUTLGNJV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.82, ALogP 6.86, HBA 1, HBD 0, PSA 12.89, QED 0.3
Compound (SMILES): CC1(C)C=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1
InChIKey: LPIMRUBFSKCHGZ-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Agonist activity at human TLR3 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.46, ALogP 5.85, HBA 7, HBD 0, PSA 113.97, QED 0.3
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1
InChIKey: IOUSCHMIPYKNLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 3.04, HBA 6, HBD 1, PSA 101.91, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: KYLQWMWQFORRJD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.3, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@]314
InChIKey: BWAOHASPDHILPO-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 621.67, ALogP 3.28, HBA 9, HBD 1, PSA 152.66, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: GBOZAPWLJLXXGT-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:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 458.53, ALogP 2.35, HBA 8, HBD 1, PSA 114.65, QED 0.5
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)nc2)C3)ccc2c1COC2=O
InChIKey: QJXVECIYEAVFLG-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.59, ALogP 2.02, HBA 8, HBD 1, PSA 117.11, QED 0.62
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cncs1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: RRUNJKSXHDYIGD-ZZXKWVIFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.51, ALogP 3.69, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1O
InChIKey: ZEULIEWZPHDVGS-QPJJXVBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.48, ALogP 3.6, HBA 7, HBD 1, PSA 77.46, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc12
InChIKey: WCEIICCCLMBZPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.67, ALogP 4.83, HBA 5, HBD 0, PSA 73.58, QED 0.35
Compound (SMILES): Cc1cc(C[S+]([O-])C(c2ccccc2)c2ccccc2)nc(C)n1
InChIKey: ONARGKCOENPHCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 336.46, ALogP 4.13, HBA 3, HBD 0, PSA 48.84, QED 0.66
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: KAGWQDFFFLWBFD-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.23, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)c(C)cc2C1=O
InChIKey: ASPFGIJSPMICGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.53, ALogP 5.48, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JRRZCALMUDMAKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2c1C
InChIKey: VPDKAZOQYIOZHR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 3.74, HBA 7, HBD 1, PSA 104.07, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccc(F)cc4)[nH]n3)c2cc1OC
InChIKey: MBDHUNWSWSQSLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 365.37, ALogP 3.92, HBA 6, HBD 2, PSA 84.95, QED 0.56
Compound (SMILES): Cc1ncccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: QFBHVCPNQLQPEI-VFNWGFHPSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.5, ALogP 2.18, HBA 5, HBD 2, PSA 94.64, QED 0.77
Compound (SMILES): CCCc1nc2ccc(-c3cccc(O)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XHSOFMRWDQNVIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.55, ALogP 6.77, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C(C)C)c3)ccc12
InChIKey: LCQNQUYAQZJSKH-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at recombinant human alpha1A adrenergic receptor expressed in HEK293 cells assessed as intercellular Ca mobilization by Fura-2AM dye-based fluorescence assay
Measurement: EC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 432.55, ALogP 2.72, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): COc1cc(C(C)(C)N(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RWASATDZTQIHPA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 532.11, ALogP 5.91, HBA 8, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): Cn1nccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: KRZNCIOIWCUTGV-PXNSSMCTSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.51, ALogP 2.99, HBA 7, HBD 2, PSA 86.64, QED 0.56
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)c(=O)oc2c1
InChIKey: GUBQATJTSYUEKO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.4, ALogP 3.99, HBA 6, HBD 2, PSA 128.7, QED 0.18
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4scnc34)CC1)CCCC2O
InChIKey: ORRGIUCJVXIACQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(NCc3ccccc3)n2c1
InChIKey: QLKZEMIJEMCSKR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.5, ALogP 6.59, HBA 3, HBD 1, PSA 29.33, QED 0.37
Compound (SMILES): Brc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
InChIKey: NOIIFRCZONQCKS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.22, ALogP 3.68, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1
InChIKey: VNOCRTVTJTUFFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.62, ALogP 5.13, HBA 9, HBD 1, PSA 107.71, QED 0.25
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: SLLZSSYGWKWYQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.47, ALogP 3.68, HBA 5, HBD 0, PSA 41.49, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MRWOEDGGNFMUJP-BOVVMFHJSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1648.07
Compound (SMILES): CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: AVBCTPBVIWXTJA-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 751.26, ALogP 7.55, HBA 8, HBD 2, PSA 149.64, QED 0.09
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(OC)cc3)cc2NC1=O
InChIKey: KPCXALCSYMGDDV-XMMPIXPASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 590.63, ALogP 3.71, HBA 9, HBD 3, PSA 144.53, QED 0.27
Compound (SMILES): CCC(=O)NC1Cc2ccccc2N(Cc2ccccc2)C1
InChIKey: XBYYWVDFTINCIN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: IFKBZHLNXOYDHB-YWNJHDJRSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.97, ALogP 2.22, HBA 10, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC2CC3CCC2C3)cc1
InChIKey: DBYKGHBSECSKEY-UHFFFAOYSA-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 = 43870 nM (pChEMBL 4.360000133514404)
Descriptors: MW 368.46, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: YQVURWXJUBXXCZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.56, ALogP 3.78, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: SWXHELMCJSXGCU-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.57, ALogP 5.49, HBA 5, HBD 1, PSA 95.74, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(I)cc4C(=O)O)cc3C2=O)cc1
InChIKey: NKVXBZMBQSYTGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 605.37, ALogP 2.69, HBA 6, HBD 3, PSA 163.94, QED 0.29
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3ccnc3)cc2c(=O)n1O
InChIKey: UHUCAHKXKXIBQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 278.65, ALogP 0.77, HBA 6, HBD 2, PSA 92.91, QED 0.64
Compound (SMILES): CONC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: WXPXQXSQXZMFHV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.29, ALogP 2.64, HBA 5, HBD 2, PSA 86.47, QED 0.82
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)C)CC4)ncnc23)cc1
InChIKey: CMKFHPJSHVAITK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.62, ALogP 4.44, HBA 8, HBD 0, PSA 88.1, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HCBZSDSBYHCIQA-RTNMLALUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 867.79, ALogP 0.71, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3ccccn3)ccc12
InChIKey: RUJSCFRRHHIBGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 449.89, ALogP 4.32, HBA 7, HBD 0, PSA 77.69, QED 0.45
Compound (SMILES): Cc1nccc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)n1
InChIKey: DHBYBIHVLGMSSY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.23, ALogP 4.77, HBA 5, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: HFFMOOODCGRSAX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.44, ALogP 0.51, HBA 9, HBD 1, PSA 114.77, QED 0.67
Compound (SMILES): CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)CC1
InChIKey: WSSJNYXNUASPKQ-HIXSDJFHSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NT647-labeled His-tagged NM23-H2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by microscale thermophoresis method
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 589.72, ALogP 2.17, HBA 9, HBD 2, PSA 97.18, QED 0.41
Compound (SMILES): O=c1c(/C=N/c2cc(Cl)ccc2O)coc2ccc(Br)cc12
InChIKey: RJKNAXVYVIRWBK-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.61, ALogP 4.67, HBA 4, HBD 1, PSA 62.8, QED 0.66
Compound (SMILES): Nc1ccc(-c2c[nH]c3cc(-c4cncc(N5CCNCC5)n4)ccc23)c(F)n1
InChIKey: VCNYZERFJDFBKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.44, ALogP 2.82, HBA 6, HBD 3, PSA 95.75, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MDZDGTOVZQFZQY-JUKAJOCCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1298.61
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: CEMCHKPKVITYSX-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.64, ALogP 6.41, HBA 4, HBD 1, PSA 50.8, QED 0.24
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: FSXXUXSKSTZNRA-NOAYMEMSSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 696.61, ALogP 10.27, HBA 5, HBD 2, PSA 96.03, QED 0.19
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: DOZMWPJBLAQTHM-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.454 nM (pChEMBL 9.34000015258789)
Descriptors: MW 421.85, ALogP 0.3, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)cc1
InChIKey: TZBMDXZADURIQF-PXNMLYILSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.3, ALogP 2.77, HBA 5, HBD 1, PSA 82.06, QED 0.85
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIKey: SESOBGYEDLMWRH-WHLIDYPQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.96, ALogP 5.64, HBA 5, HBD 4, PSA 125.21, QED 0.32
Compound (SMILES): Cc1cn2c(=O)n(-c3ccccc3)nc2c(N)n1
InChIKey: OFXMYZIDKDABBC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 241.25, ALogP 0.77, HBA 6, HBD 1, PSA 78.21, QED 0.68
Compound (SMILES): C=C1CC/C=C(\COC(C)=O)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O
InChIKey: YZNCRQUUJRSIQX-GFOHFYMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.41, ALogP 2.6, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2cc(Br)ccc2OCc2ccccc2)c1
InChIKey: OUOIOWDPXWKXST-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.28, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): CNC(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: NAWUMYZOZVDJFA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 258.28, ALogP 1.1, HBA 3, HBD 3, PSA 83.12, QED 0.77
Compound (SMILES): Clc1cccc(N2N=C(c3ccccc3)CC2c2cccc(Cl)c2Cl)c1
InChIKey: ABTDFCQTKRVCDM-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 19287 nM (pChEMBL 4.710000038146973)
Descriptors: MW 401.72, ALogP 7, HBA 2, HBD 0, PSA 15.6, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)c(O)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: ZSWVEGBVHKXYHA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 481.46, ALogP 5.03, HBA 9, HBD 3, PSA 126.94, QED 0.23
Compound (SMILES): O=c1nc(N/N=C/c2ccc(Cl)cc2)c2cn[nH]c2[nH]1
InChIKey: JHZIBQFFARVZJV-LHHJGKSTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 288.7, ALogP 1.75, HBA 5, HBD 3, PSA 98.82, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1
InChIKey: HOUKCOGYXHMATN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.49, ALogP 2.25, HBA 6, HBD 3, PSA 89.18, QED 0.62
Compound (SMILES): O=C1c2ccc(Cl)cc2NC(c2ccccc2F)N1CCOc1ccc(-c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: GOLRKXKHXZGFPK-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 604.09, ALogP 7.58, HBA 6, HBD 1, PSA 72.28, QED 0.19
Compound (SMILES): COc1cc(/C=C(\C(C)=O)C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GRWFCJWYNDLDQB-NCELDCMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.65, ALogP 5.59, HBA 6, HBD 3, PSA 100.55, QED 0.13
Compound (SMILES): CCOc1cccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)c1
InChIKey: DRFNDTPXTVGQIB-XCGITAPZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 642.41, ALogP 6.96, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(C(F)(F)F)c12
InChIKey: KHLCTQKEVDWYTO-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) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.33, ALogP 2.36, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[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: AGDIWSDYRLWGIC-RSWYGVMDSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.62, ALogP 3.16, HBA 11, HBD 0, PSA 140.73, QED 0.37
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O
InChIKey: BYUZPFPHQROZAU-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 312.32, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: IMZOSGNFQXAAAU-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4002.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.43, ALogP 2.01, HBA 6, HBD 2, PSA 116.95, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: YNZYXAGVJDCNTE-NDEPHWFRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 479.58, ALogP 5.02, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(C(=S)Nc3cc(Cl)c(F)c(Cl)c3)c(Cl)cc2Cl)CC1
InChIKey: AQXJRHLJOZUMTK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.29, ALogP 5.16, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: NXMSMRHZCGABAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.39, ALogP 3.69, HBA 5, HBD 1, PSA 76.72, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: IFBMAPNKBSZGIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 574.66, ALogP 6.07, HBA 5, HBD 2, PSA 91.22, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)O)o2)c(=O)[nH]c1=S
InChIKey: SVEDEBQRUVAJDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 470.55, ALogP 5.53, HBA 5, HBD 2, PSA 88.23, QED 0.34
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)cn1
InChIKey: WXPRVRGRMQALOO-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.38, HBA 7, HBD 4, PSA 150.38, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2C2=CCOCC2)cc1F
InChIKey: NAIKLCPWGSZUAU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.99, ALogP 3.75, HBA 7, HBD 2, PSA 89.55, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)cc1.[I-]
InChIKey: AVWFTSRIBQXBHJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.58, ALogP 3.02, HBA 4, HBD 1, PSA 33.83, QED 0.63
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C(=O)NC(C)C)c3)cc1CC2
InChIKey: VJQNQEYGVOBRPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 659.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.52, ALogP 4.4, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CCS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: IRWZQZIBVWVBJR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 445.57, ALogP 3.31, HBA 6, HBD 2, PSA 108.05, QED 0.61