lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(OC(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: CJCUUPMDHMXYCK-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 510.47, ALogP 3.95, HBA 7, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): COCn1c(-c2ccccc2)c(C2=CCCCC2)c2nc(C)c(-c3ccc(OC)cc3)c(=O)n21
InChIKey: GQUDAMBQPQDCJJ-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 455.56, ALogP 5.71, HBA 6, HBD 0, PSA 57.76, QED 0.37
Compound (SMILES): COc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIKey: GYFVTEAYJLVNMX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.41, ALogP 4.32, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1ccc(C)c(CN2CCn3cc(O)c(=O)cc3C2)c1
InChIKey: OFEMDIHBDPKVHF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.36, ALogP 2.19, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCOCC3)cc21
InChIKey: PSSQASHKTPDEEH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 3.81, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): O=C1N(CCO)c2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: DWXBRPPQEBUSHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.47, ALogP 1.66, HBA 5, HBD 2, PSA 89.53, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1nnn(CCc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIKey: JFQUAOHBVVLETH-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 450.39, ALogP 3.87, HBA 5, HBD 2, PSA 97.11, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIKey: YAXLMMDYZWFFAQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.32, ALogP 1.47, HBA 6, HBD 3, PSA 117.86, QED 0.68
Compound (SMILES): C=CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: GMGWCLPOEYUQNF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 290.33, ALogP 2.85, HBA 4, HBD 1, PSA 73.95, QED 0.75
Compound (SMILES): CC1(C)C[C@H]2[C@@H]3C(=O)CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@@]34O[C@@]2(O)[C@@H]1O
InChIKey: YBPDEUZJIKDTPP-OWMJNGMTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.59, ALogP 4.24, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: WFPLKANBSQGCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.52, ALogP 2.58, HBA 9, HBD 2, PSA 92.5, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2O)c(C(=O)Nc2cccnc2)cn1
InChIKey: GAHLNYQPFMZGDZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: LGUFSCDYROWRTJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): COc1ccc2nc(N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]c2c1
InChIKey: SCXBLWQUUWJKBT-YGRLFVJLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.34, ALogP 1.56, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): O=C1NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: IOCLJUYWBATRQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.22, ALogP 1.66, HBA 7, HBD 4, PSA 127.91, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(NCc2cccc(-c3ccccc3)c2)cc1F
InChIKey: WMHHBFMCSCOKOQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 351.38, ALogP 4.57, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N=C(c1ccc2c(c1)NC(=O)CO2)[C@@H](Sc1nnc[nH]1)c1ccccc1
InChIKey: QOPBYMFPPXZDDP-KRWDZBQOSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.42, ALogP 3.04, HBA 6, HBD 3, PSA 103.75, QED 0.48
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C(C)C)cc1
InChIKey: QTNSHHDKLYQCRG-WUKNDPDISA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: PREJOBNWINCNEQ-PKIBPUDISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 793.87, ALogP 2.16, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CCN5CCCC5)CC4)cc3)sc2n1
InChIKey: FYYHMJPYBFRVFH-UHFFFAOYSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.69, ALogP 3.38, HBA 7, HBD 2, PSA 77.73, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C
InChIKey: VPIJEFMCUJMKDT-FPNNDXFKSA-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 780.78, ALogP 3.39, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: JYJILRIPOMWLCZ-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 473.58, ALogP 4.68, HBA 7, HBD 1, PSA 91.84, QED 0.41
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3ccccn3)ccc2o1
InChIKey: IWTZIPMPQXQJFH-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 in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 69.12, QED 0.76
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@@]2(CC1)OC=Cc1ccccc12
InChIKey: DFGZNCBJYISTLB-AQYVVDRMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](OC)[C@@H](CO)O[C@@H]2S1
InChIKey: ZHRPYFJVBTZRKC-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): Cc1nc2sc(C(=O)c3cccnc3)c(N)c2c(C)c1Cl
InChIKey: ZYYCQADEKMFTKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.8, ALogP 3.77, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MDDRPRKKKZSHPN-BKHJTQGXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 805.17, ALogP 3.45, HBA 9, HBD 7, PSA 238.97, QED 0.08
Compound (SMILES): O=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1cccc2cnccc12
InChIKey: ORLBCUFBKKUQCF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 485.61, ALogP 4.28, HBA 5, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: PLHRUKZORBTXRB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.3, ALogP 2.92, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)NC(=O)CC4)c2)cc1
InChIKey: VPYDABUWOAAVNQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.91, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(O)CF)cc21
InChIKey: ABURREURZQHJNN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.4, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(F)cc5)ccc34)cc2)CC1
InChIKey: KBEDTWDKQUBYKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.52, ALogP 4.96, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl
InChIKey: XUSCKFHXJLERAM-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 494.92, ALogP 4.58, HBA 8, HBD 0, PSA 77.77, QED 0.44
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(F)(F)F)n1
InChIKey: DXOSUPAKSPXBGS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.42, ALogP 2.9, HBA 9, HBD 2, PSA 122.11, QED 0.46
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)CN(C)C)C4)cc(OC)c1
InChIKey: HQHFILMGEBTBTN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.57, ALogP 2.16, HBA 8, HBD 0, PSA 76.9, QED 0.54
Compound (SMILES): O=C(COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1cccc(Cl)c1
InChIKey: MDHSFSUMZBWHRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.84, ALogP 4.26, HBA 4, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-XMSQKQJNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: BEAS-2B NQO1 MTT Assay: NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependent two-electron reductions of quinones and protects cells against the toxic and neoplastic effects of free radicals and reactive oxygen species arising from one-electron reductions. The transcription of NQO1 is finely regulated by Nrf2, and thus NQO1 activity is a good marker for Nrf2 activation. On day one, frozen BEAS-2B cells (ATCC) are thawed in a water bath, counted, and re-suspended at a concentration of 250,000 cells/mL. Fifty microliters of cells are plated in 384 well black clear-bottomed plates. Plates are incubated at 37° C., 5% CO2 overnight. On day two, plates are centrifuged and 50 nL of compound or controls are added to the cells. Plates are then incubated at 37° C., 5% CO2 for 48 h. On day four, medium is aspirated from the plate and crude cell lysates are made by adding 13 μL of 1× Cell Signaling Technologies lysis buffer with 1 Complete, Mini, EDTA-free Protease Inhibitor Tablet (Roche) for each 10 mL of lysis buffer. After lysis plates are incubated for 20 min at room temperature. Two microliters of lysate are removed for use in Cell Titer Glo assay (Promega) and MTT cocktail is prepared (Prochaska et. al. 1998) for measurement of NQO1 activity. Fifty microliters of MTT cocktail is added to each well, plate is centrifuged, and analyzed on an Envision plate reader (Perkin Elmer) using Absorbance 570 nm label for 30 min. Product formation is measured kinetically and the pEC50 of NQO1 specific activity induction is calculated by plotting the change in absorbance (Delta OD/min) versus the log of compound concentration followed by 3-parameter fitting.
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C(=O)OCC4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21
InChIKey: SHBFRAVLHSPWTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using ACTI as substrate preincubated for 29 mins followed by substrate addition measured at 1 min intervals for 10 mins by Ellman's assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.6, ALogP 5.5, HBA 6, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccncc4)cc3s1)CCNC2
InChIKey: GDDQUAQORIAJJO-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 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: PDAWKQGKXPVJRW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.4, ALogP 5.71, HBA 3, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccncc3)n2)cc1
InChIKey: HWRCGFCIHQBQRG-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.43, ALogP 2.88, HBA 8, HBD 1, PSA 111.89, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)c(Oc2ccc(Br)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: ZSAUKJUGIFEYAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 74680 nM (pChEMBL 4.130000114440918)
Descriptors: MW 506.26, ALogP 2.92, HBA 7, HBD 1, PSA 107.36, QED 0.57
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(F)cc3)c2)c1C(=O)O
InChIKey: NQWMOFKWYMMPJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 495.6, ALogP 7.16, HBA 4, HBD 3, PSA 94.81, QED 0.29
Compound (SMILES): CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: HDOJMOVNRKPOTJ-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.56, ALogP 1.78, HBA 5, HBD 4, PSA 99.69, QED 0.33
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCC(N2CC4CNCC4C2)CC3)nc1NC1CCOCC1
InChIKey: AWOZZSFQUNQZCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.69, ALogP 2.87, HBA 8, HBD 4, PSA 117.43, QED 0.41
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1C(=O)O
InChIKey: XBESWGUXWNHHJV-XDHOZWIPSA-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 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 447.42, ALogP 3.6, HBA 5, HBD 2, PSA 108.71, QED 0.47
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(CCN1CCOCC1)C2
InChIKey: KNMVWDKZRAGQGT-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.6, ALogP 3.07, HBA 8, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): NC(=S)c1cccc(-c2cn(C(C(F)(F)F)C(F)(F)F)c3cc(CO)ccc23)c1
InChIKey: IVHBZUPXQOMRTM-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 432.39, ALogP 5.1, HBA 3, HBD 2, PSA 51.18, QED 0.45
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCN(C)C)c2-c2nc3ccccc3s2)C1
InChIKey: CCQHHEXIJAMQDJ-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 428.63, ALogP 4.68, HBA 6, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc3c(c2)OCO3)CC1
InChIKey: GDNIDPXEYGAWQX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.44, ALogP 2.73, HBA 5, HBD 1, PSA 67.03, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4F)cc3F)c2cc1OC
InChIKey: HOTFUIWHXUIPFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 36.25 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.52, ALogP 4.97, HBA 7, HBD 2, PSA 115.85, QED 0.33
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCO)c2ncccc12
InChIKey: DSCUSYQGBMLFMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.52, ALogP 3.9, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)=C1O
InChIKey: UBMUOEDBRIIXFH-NNNHXZLVSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence quenching-based fluorimetric method
Measurement: Kd = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 238.31, ALogP 2.55, HBA 4, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: LLJLZCLCORQIHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 43660 nM (pChEMBL 4.360000133514404)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4c(C)nn(C)c4C)ccc3s1)CCNC2
InChIKey: PGVDKBASGNCEIH-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 524.72, ALogP 4.25, HBA 9, HBD 3, PSA 93.1, QED 0.28
Compound (SMILES): Cc1nocc1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: JPVJYQYPHVNRRF-ZFWWWQNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.37, ALogP 3.67, HBA 5, HBD 1, PSA 64.41, QED 0.92
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CO)c(O)c3)CC1)CO2
InChIKey: VHFOGONVYGQQAV-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.43, ALogP 1.91, HBA 5, HBD 3, PSA 96.02, QED 0.77
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CC2)cc1OC
InChIKey: NVANYJLERFSCHL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.51, ALogP 3.14, HBA 5, HBD 1, PSA 51.55, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc4ccccc34)nc3nncn23)cc1
InChIKey: IPPABVXASIKASH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 20950 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.44, ALogP 4.68, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: MZZHAFWMIZGYBK-RMOZULIXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1787.88
Compound (SMILES): Cc1cccc(-c2coc3cc4oc(=O)c(-c5nsc(=O)o5)c(C)c4cc23)c1
InChIKey: IKCXSBLUXFOERC-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.4, ALogP 4.9, HBA 7, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KXELJBCQQBNBNC-NTTXIVLSSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 846, ALogP 2.99, HBA 8, HBD 9, PSA 253.87, QED 0.04
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: FVWHINJFBTZPMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.5, ALogP 2.99, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccoc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccoc2)N(C)C1=O
InChIKey: AAXRHGMEDOIXIE-MLCQCVOFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin 1A receptor (unknown origin)
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 514.62, ALogP 2, HBA 6, HBD 2, PSA 125.1, QED 0.58
Compound (SMILES): COc1cccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c12
InChIKey: KCZNWOQJHMQCQM-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.5, ALogP 4.76, HBA 7, HBD 1, PSA 88.43, QED 0.6
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(N)=S)c1
InChIKey: AWTWGJLDKNTGFB-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.3, ALogP 0.87, HBA 4, HBD 2, PSA 68.87, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1
InChIKey: FZAMHOXRYAZRLY-FOCLMDBBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 491.66, ALogP 5.43, HBA 4, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: QPWYZYZVKRKELQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 30.12 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.48, ALogP 3.51, HBA 6, HBD 2, PSA 70.98, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: MCBLNMDMXVJSCB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.74, ALogP 6.18, HBA 4, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): C=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: UPHRBAHFADHFKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.49, ALogP 3.88, HBA 4, HBD 3, PSA 94.3, QED 0.25
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)O)cc2)nn1
InChIKey: GLXNSHDQOXMGDJ-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 435.46, ALogP 3.47, HBA 7, HBD 1, PSA 111.38, QED 0.49
Compound (SMILES): CC1=C(C2=CCNCC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: NCPOITJXVCKGQB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.55, ALogP 4.5, HBA 5, HBD 2, PSA 53.96, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1OC
InChIKey: WLRAQTWZGSZEJX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.47, ALogP 5.25, HBA 3, HBD 1, PSA 54.56, QED 0.46
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)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: BBICRBMYVOPKBH-KHJAVCKLSA-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 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2312.75
Compound (SMILES): CC(C)(C)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: CGCTZXKRODVTAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.46, ALogP 4.71, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: KNFNDAAIWGEOTB-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.51, ALogP 2.61, HBA 7, HBD 3, PSA 78.94, QED 0.64
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4cccc(OC)c4)CC3)c2c1
InChIKey: LNXJKTLOXRPPBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.47, ALogP 4.86, HBA 3, HBD 1, PSA 37.49, QED 0.68
Compound (SMILES): CCn1nccc1-c1nc(NC2(C)CC2)c2ccncc2n1
InChIKey: PKCHJAARJYAOKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 294.36, ALogP 2.87, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)c1
InChIKey: KIGXFOKUKAASGV-JKIUYZKVSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.69, ALogP 3.73, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)c(-c4cnn(CCN5CCOCC5)c4)cc3n2C)cc1
InChIKey: DEZAYDXMCSVVRP-OAQYLSRUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 642.18, ALogP 3.86, HBA 10, HBD 1, PSA 124.76, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NCCCC2CCCCC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: NNSOAJXXOQMFFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 495.09, ALogP 7.72, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): c1ccc(-c2nccc3c2[nH]c2ccccc23)nc1
InChIKey: MIJJBECNVSJLFN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Cc1cccnc1
InChIKey: LYKMJXJMAOQJQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.34, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CN1CCC(COc2cc(COc3ccccc3)on2)CC1.Cl
InChIKey: VCECBTAYAVTBCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.37, ALogP 2.97, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1cccc2ccccc12
InChIKey: AIBZWRKVSGALQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 522.65, ALogP 5.38, HBA 4, HBD 3, PSA 104.53, QED 0.17
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Affinity Biochemical interaction (Radioligand binding assay (CNR1, inverse agonism)) EUB0000316b CNR1
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32