lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc3c(c(-c4ncccn4)c2)NCCO3)C1
InChIKey: SIFHPOVOZTWINJ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.38, ALogP 1.23, HBA 7, HBD 2, PSA 103.17, QED 0.8
Compound (SMILES): CCCCC(CC)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: WGYGDLSGDNOTOG-WIIOAANXSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.42, ALogP -0.87, HBA 7, HBD 6, PSA 156.55, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Oc3cccnc3)CC2)cc1Cl
InChIKey: GUXLZYSDSVVDAW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.92, ALogP 4.79, HBA 6, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): O=C(Nc1cccc(CN2CCCC2)c1)c1n[nH]c2ccccc12
InChIKey: YHISBWJSWIZMFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 320.4, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1
InChIKey: JVMDQTIGMZDAJW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.25, ALogP 4.72, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(Oc3ccccc3)cc21
InChIKey: BUSMICDHMGCSJA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.51, ALogP 6.13, HBA 4, HBD 1, PSA 47.28, QED 0.36
Compound (SMILES): NCc1cc(O)n2nccc2n1
InChIKey: QIGYMNHSJSIMCA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 164.17, ALogP -0.11, HBA 5, HBD 2, PSA 76.44, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)NCc1ccc(F)cc1
InChIKey: DISDDNLBOUYXGI-UHFFFAOYSA-N
Target: StAR-related lipid transfer protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14849
Assay: Inhibition of recombinant human His-tagged StAR-related lipid transfer protein 3 START domain expressed in Escherichia coli BL21(DE3) cells assessed as reduction of protein interaction with cholesterol using 3-hexanoyl-NBD Cholesterol as substrate incubated for 5 mins by competition binding fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.39, ALogP 3.67, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc2ccccc2c1O
InChIKey: ZPHAVIPIXGHVRH-DHZHZOJOSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCN(CC1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: KYQQNFMTDLVAEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.1, HBA 6, HBD 2, PSA 118.28, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IMPYGBALZYSTLH-FQLXRVMXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 753.78, ALogP 5.14, HBA 13, HBD 3, PSA 209.24, QED 0.02
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2c1cnn2C(C)C
InChIKey: HQWPWBUCBCFYMZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510.56, ALogP 6.18, HBA 4, HBD 2, PSA 79.78, QED 0.31
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4)[C@H](C)C3)cnc12
InChIKey: YQICYDCFFICKTJ-CEQIKUNHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.45, ALogP 5.36, HBA 6, HBD 0, PSA 50.08, QED 0.51
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)cc2)c1F
InChIKey: FZDQDRGDBXBZOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.83, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIKey: HFCNJHUYLSBJBB-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 609.66, ALogP 1.83, HBA 8, HBD 1, PSA 159.47, QED 0.25
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)CC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: SDFXIURIKOIBLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 386.88, ALogP 3.6, HBA 6, HBD 1, PSA 65.02, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccc(C(=O)O)cc1
InChIKey: JEBLNDPLYYRGKI-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 3.53, HBA 5, HBD 2, PSA 97.11, QED 0.64
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1C#N.Cl
InChIKey: IWMBNYOBQZRXPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 295.3, ALogP 1.87, HBA 7, HBD 1, PSA 98.46, QED 0.79
Compound (SMILES): CC(c1cc(OC(=O)N2CCCC2)c2ncccc2c1)N(C)C
InChIKey: UTAANGNHGKHNGJ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.4, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNCCc2c[nH]c3ccccc23)cc1
InChIKey: LSIICHRDIJMBGF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.94, ALogP 5.53, HBA 4, HBD 2, PSA 45.12, QED 0.36
Compound (SMILES): COc1ccc(-c2c(Nc3nncs3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ZDFXXODJLNKEGJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 496.6, ALogP 5.92, HBA 8, HBD 2, PSA 97.2, QED 0.3
Compound (SMILES): COCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C
InChIKey: KPPYFBIFNPXZRL-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.31, ALogP 2.06, HBA 5, HBD 1, PSA 85.97, QED 0.65
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(CC(C)(C)C)c3ccc(Cl)cc3)c2n1C.Cl
InChIKey: SRVIHFCFRLKCLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.47, ALogP 8.12, HBA 5, HBD 1, PSA 42.32, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: KOJSNGQJMLJTPX-PEQLTBTHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1604.84
Compound (SMILES): Clc1ccccc1CN1CCC(CNCC2CCCCC2)CC1
InChIKey: NOIVROLBMGUARR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.94, ALogP 4.72, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2ccc3nc(-c4ccccc4)cn3c2)c1
InChIKey: ZIPMVBBAKJZVIG-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.35, ALogP 4.54, HBA 3, HBD 0, PSA 41.09, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(C3CCN(C4CCC4)CC3)cccc21
InChIKey: CIFWZVFZJHWVIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.56, ALogP 4.17, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN1C[C@H]2N(C(=O)C3(O)CCS(=O)(=O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: LWIUACLWPFXZHB-ZJSXRUAMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 690.63, ALogP 3.77, HBA 7, HBD 1, PSA 112.06, QED 0.38
Compound (SMILES): CS(=O)(=O)n1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cn1
InChIKey: JUTODSVQTUUMCO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.39, ALogP 2.63, HBA 7, HBD 1, PSA 89.26, QED 0.7
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C(F)(F)F)nc4)cc3s1)CCNC2
InChIKey: FNTILTMOXAGOFR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): CCNC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: RCWYLOBYSWPBBQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 1.44, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3c[nH]cn3)nc12
InChIKey: UNNFHSHTKAWADU-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: DHQAEDZRCQLYSR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 336.39, ALogP 2.57, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): O=C(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: CKYOOFVIKZGYRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.29, ALogP 2.69, HBA 5, HBD 2, PSA 92.16, QED 0.54
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(COc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: ABRPMRGSTZUQTH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 425.51, ALogP 3.48, HBA 7, HBD 1, PSA 94.75, QED 0.63
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@H]5C[C@@H]4CN5)cc3F)sc2n1
InChIKey: MSQZTQXBYBQNGY-ZIAGYGMSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 443.52, ALogP 2.99, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MTTDAZJFYUHFCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 433.51, ALogP 2.38, HBA 6, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nnc(NC(=O)CC3CCN(C#N)C3)o2)c1
InChIKey: MKWLTURTVIPRDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.33, ALogP 1.74, HBA 7, HBD 1, PSA 118.84, QED 0.85
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCNCC3)cc12
InChIKey: XFDQGCXJHLEZSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 41280 nM (pChEMBL 4.380000114440918)
Descriptors: MW 481.6, ALogP 5.15, HBA 4, HBD 3, PSA 83.36, QED 0.36
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: CTBBUJAYQKQBKC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.35, ALogP 1.77, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): c1ccc2oc(-c3ccc(CN4CCCC4)cc3)nc2c1
InChIKey: ZDCKUPSZFJVRES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 278.36, ALogP 4.09, HBA 3, HBD 0, PSA 29.27, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2nccn2)c1
InChIKey: LENUDVJMQABERO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.39, ALogP 1.34, HBA 6, HBD 2, PSA 105.98, QED 0.65
Compound (SMILES): CNc1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)c1
InChIKey: USQFJEDWRLIVSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.58, ALogP 6.04, HBA 7, HBD 3, PSA 87.33, QED 0.26
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: HUSXUHAWHWEADE-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.04, ALogP 2.11, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UNSNIYPFYFPYIH-OFFVXGIUSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1965.29
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CNC4)cc32)CC1
InChIKey: FRUMCEUZWFSBKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.7, ALogP 2.37, HBA 6, HBD 3, PSA 109.46, QED 0.41
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccccn3)cc2)cc1
InChIKey: CHBNYGNLYCDDFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 6.35, HBA 5, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1
InChIKey: CXSJGTQCIOGSOV-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.49, ALogP 2.79, HBA 6, HBD 3, PSA 131.08, QED 0.37
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CTHMEAHKPTYRIU-YQWXFBQZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1794.14
Compound (SMILES): [N-]=[N+]=NCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HKGJQWAMJLNLAJ-UPEIZNPCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2232.38
Compound (SMILES): O=c1[nH]c2c(c(=O)[nH]1)CCN(Cc1ccccc1)C2
InChIKey: DYNBNPAECUWPPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in porcine aorta epithelial cells assessed as reduction in [3H]-Glycine uptake at pH 7.5 by scintillation spectroscopy
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 257.29, ALogP 0.62, HBA 3, HBD 2, PSA 68.96, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)C(=O)O)ncnc3s2)cc1Cl
InChIKey: BWCDSPGXHVPTCU-SFHVURJKSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 5.57, HBA 5, HBD 2, PSA 75.11, QED 0.41
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O
InChIKey: QMZAEVYJOJYABY-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 537.6, ALogP 1.57, HBA 9, HBD 2, PSA 115.54, QED 0.47
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1F
InChIKey: HZODXDYGAXHTIT-CHUVPVKVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.55, ALogP 4.57, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C(F)(F)F)C1=O
InChIKey: AOZHPFGTZLPFKJ-YADARESESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 549.48, ALogP 2.62, HBA 5, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
InChIKey: YBUOKMACXVCJRY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.48, ALogP 6.02, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)NCC(N)=O
InChIKey: IMKSTMGCMPIFRA-AHHDOLNXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1938.35
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
InChIKey: KDLYXJILURZOHN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by SPR assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.72, ALogP 3.99, HBA 11, HBD 2, PSA 153.36, QED 0.18
Compound (SMILES): COc1ccc(CNC(=O)c2sc3c(c(C)cc4nccn43)c2N)cc1
InChIKey: XGRUXWNRUTWINB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.45, ALogP 3.38, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): C=C(C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1)C(F)(F)F
InChIKey: VEKAPGASAVHNMK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.42, ALogP 2.72, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): Brc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: PLRURNUSAXSWDI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2)C1=O
InChIKey: KZUOLHWGRQEWCS-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.41, ALogP 1.12, HBA 5, HBD 2, PSA 126.64, QED 0.57
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(N5CCOCC5)nc4)ccc3s1)CCNC2
InChIKey: PBDAOMMGEPXIQL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 579.75, ALogP 3.53, HBA 11, HBD 3, PSA 113.53, QED 0.24
Compound (SMILES): CC1(C2=NC(C)(C)C(=O)N(c3ccc(NCCN)cc3)c3cc(Cl)ccc32)CCCCC1
InChIKey: BMULTBHELYSAKT-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.03, ALogP 5.93, HBA 4, HBD 2, PSA 70.72, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)[se]2)[se]1
InChIKey: LJLRUGUGXPAPHC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 618.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCS)C(C)(C)C)C(C)C
InChIKey: FYSGXUCLZMVHML-HKDJSMFGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 189.24 nM (pChEMBL 6.71999979019165)
Descriptors: MW 2551.07
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4)ccc3s1)CCNC2
InChIKey: HRIJEXFXSJOIRD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 492.67, ALogP 4.9, HBA 7, HBD 3, PSA 75.28, QED 0.29
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2ccon2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: RNBANJJPJVSEDB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 6.59, HBA 7, HBD 2, PSA 101.11, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: CTQNURPPVPLSIQ-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 412.88, ALogP 2.98, HBA 7, HBD 2, PSA 100.52, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1cccc(Oc2ccc(NS(C)(=O)=O)cc2-c2cn(C)c(=O)c3cncn23)c1
InChIKey: QADFMNSBWIADDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 505.56, ALogP 4.14, HBA 9, HBD 1, PSA 120.73, QED 0.37
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCN2CCn3c(nc4ccccc43)C2)n1
InChIKey: CPGXYLDRGHMZFL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 27160 nM (pChEMBL 4.570000171661377)
Descriptors: MW 436.52, ALogP 3.02, HBA 7, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): Cc1c(C(=O)N(CCc2ccccc2)CC(O)C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UYILSPFUVZWKFS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.47, ALogP 2.36, HBA 6, HBD 2, PSA 104.11, QED 0.55
Compound (SMILES): COC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLEGOBVEGCXMTF-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.36, ALogP 2.13, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): Cn1ccc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)n1
InChIKey: YTFMVOGDUWRAJU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 399.45, ALogP 3.12, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: PIYOCQYTQUNOGO-PILGCIHQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 736.87, ALogP -1.87, HBA 10, HBD 11, PSA 270.78, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YXSMWBLPQBXVHA-FKBYEOEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.08
Compound (SMILES): Nc1ncc(Br)cc1C(=O)Nc1ccncc1
InChIKey: DGGFKPSPROBKQP-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 293.12, ALogP 2.07, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCC(=O)O)c2)n1
InChIKey: BMWXVGZPYFZZIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 52.39 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.82, ALogP 3, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)cc1
InChIKey: OAQUEQDHOWEJPN-NSCUHMNNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.36, ALogP 3.11, HBA 5, HBD 3, PSA 104.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1
InChIKey: NLPXHYNRFPBTRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.43, ALogP 1.26, HBA 6, HBD 1, PSA 98.29, QED 0.9
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1csc(C)n1
InChIKey: RLKPXYFPWXJUPQ-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 476.6, ALogP 3.67, HBA 6, HBD 1, PSA 83.89, QED 0.53
Compound (SMILES): CC1=C(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-RPXCRIMDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1ccc(Br)cc1
InChIKey: QSEDVAMWKCOAEK-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.22, ALogP 4.13, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)[C@@]1(C)CO1)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: MFLMJYLQWHXKGI-YILQFDHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.71, ALogP 4.81, HBA 5, HBD 3, PSA 90.29, QED 0.38
Compound (SMILES): Cc1cc(=O)c(O)cn1C1CCOCC1
InChIKey: AGFWVRZYSISWRT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 209.25, ALogP 1.21, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N)cc32)CC1
InChIKey: PEDRRVNRZKMCBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.58, ALogP 3.12, HBA 5, HBD 2, PSA 94.35, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIKey: CZTFGIODFRAZFC-WHLYNDGMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1695.01
Compound (SMILES): C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: LPPKAOCOYPCUGD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.32, HBA 6, HBD 3, PSA 117.42, QED 0.52
Compound (SMILES): O=c1cc(CS[C@@H]2Nc3ccccc3O2)[nH]c(=S)[nH]1
InChIKey: LGXODUDXJIGXJG-GFCCVEGCSA-N
Target: NADH-cytochrome b5 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00387
Assay: Inhibition of N-terminal His6-tagged human Cyb5R3 expressed in Escherichia coli SoluBL21 assessed as reduction in NADH-ferricyanide reductase activity pre-incubated for 15 mins before addition of NADH and potassium ferricyanide by spectrophotometric assay
Measurement: IC50 = 18410 nM (pChEMBL 4.739999771118164)
Descriptors: MW 293.37, ALogP 2.45, HBA 5, HBD 3, PSA 69.91, QED 0.76
Compound (SMILES): O=P(O)(O)Oc1cccc(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: ALWMWBDJLPREOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.05, ALogP 0.1, HBA 6, HBD 6, PSA 200.28, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nccc3[nH]nc(C)c23)cc1
InChIKey: GVKCDOYWFGQDAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 2, PSA 53.6, QED 0.72