lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: JZDMWPTVBRAJMZ-OZNMDXOXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.52, ALogP 3.68, HBA 6, HBD 1, PSA 95.37, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1cccc3cccnc13)c(O)c2O
InChIKey: YOPIBRPJKPROHO-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 446.44, ALogP 3.22, HBA 7, HBD 3, PSA 133.66, QED 0.36
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UVWVQXMIVLZQJG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCN(C)CC3)nn2)cc1
InChIKey: QHOLRPASSYCEGM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 423.54, ALogP 3, HBA 6, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)c(C)cc2=O)cc1
InChIKey: KBPDRNRDZUZAMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.53, ALogP 4.48, HBA 8, HBD 2, PSA 124.44, QED 0.34
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)C(Nc1ccccc1C)=CC2=O
InChIKey: RVJDEKJRGTUTBT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-FAM-GpYLPQTV-NH2 from His-tagged STAT3 (unknown origin) (127 to 722 residues) incubated for 30 mins followed by fluorescent peptide probe addition and measured after 1 hr by fluorescence polarization based competition binding assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.29, ALogP 3.17, HBA 5, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1OC
InChIKey: LRNPQDCEBNEWQR-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.68, HBA 8, HBD 1, PSA 89.88, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2c(=O)[nH]1
InChIKey: ZUDWVYJMTRFOII-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human Trk-A using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 636.42, ALogP 5.09, HBA 7, HBD 3, PSA 100.52, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BWFYYTOGYBJCQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 502.94, ALogP 4.83, HBA 8, HBD 4, PSA 136.77, QED 0.24
Compound (SMILES): Clc1ccc(-n2ccc(COCCN3CCOCC3)n2)cc1Cl
InChIKey: BDDSCRYULWTHRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.25, ALogP 3.03, HBA 5, HBD 0, PSA 39.52, QED 0.75
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: NZDLVQKUKYWQPP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 588.06, ALogP 6.21, HBA 7, HBD 1, PSA 108.34, QED 0.16
Compound (SMILES): CN(C)/C=N/c1nc(=O)[nH]s1
InChIKey: HBNNGAOUPSOPCQ-ZZXKWVIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 172.21, ALogP 0.05, HBA 4, HBD 1, PSA 61.35, QED 0.51
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3cccc([N+](=O)[O-])c3)nc2n1
InChIKey: PZAQPAVERBGRNJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.43, ALogP 4.52, HBA 8, HBD 1, PSA 98.25, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZWFTYWHNQILZJM-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.55, ALogP 4.25, HBA 7, HBD 3, PSA 148.92, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccccc2O)CC1.Cl
InChIKey: VILJSOQFSWJCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.52, ALogP 3.72, HBA 5, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)CO
InChIKey: OCVWINQMYJFMGU-GWKDSOCRSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cytometric analysis
Measurement: EC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 383.43, ALogP 3.91, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC(F)(F)F)cc1
InChIKey: UVLUZKSKKZVGDP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 598.63, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): NS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1F
InChIKey: TZTPNIBCXONRKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 429.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3ccc(Cl)cc3)n2)C1
InChIKey: YMFGSJYZXKWHOU-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.01, ALogP 5.07, HBA 5, HBD 2, PSA 91.76, QED 0.54
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2cccnc2)n1
InChIKey: SLRCCHQUTKCTBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 2.07, HBA 5, HBD 2, PSA 80.04, QED 0.9
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: UJQMBFLPNYIXLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1
InChIKey: HNYBTVKYLVLWCB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of TLR8 in HEK-Blue hTLR8 assessed as reduction in SEAP production incubated for 20 to 24 hrs by Quanti-Blue assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)cc2)c2c(N)ncnc21
InChIKey: RHWIPOFRAWAGQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.52, ALogP 4.27, HBA 9, HBD 1, PSA 113.74, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RDCUQKBZNPZADL-QDBRMXEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.55, ALogP 4.43, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: ZAIGKAZSYXDDBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.52, ALogP 4.16, HBA 6, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: JEFBXCSJCMHIIO-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.4, ALogP 3.1, HBA 4, HBD 3, PSA 65.63, QED 0.7
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
InChIKey: YKGLUQRAFDCRLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 520.04, ALogP 3.94, HBA 8, HBD 3, PSA 105.31, QED 0.34
Compound (SMILES): CC(C)Cc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: PJOXURRCWQYPGC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.84, ALogP 3.75, HBA 5, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CNC1CN(c2nc3ncc(Br)cc3n3nnnc23)C1
InChIKey: ICGICUHMULRYIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.17, ALogP 0.24, HBA 8, HBD 1, PSA 84.13, QED 0.72
Compound (SMILES): CN1CCN(c2cc3ccc(Cl)cc3n3cnnc23)CC1
InChIKey: OYXCRISDLOLHQM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 301.78, ALogP 2.29, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3cccc(OC)c3OC)C2)cc1
InChIKey: BEWZUOIQPVADLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.51, ALogP 4, HBA 8, HBD 0, PSA 95.5, QED 0.39
Compound (SMILES): N[C@@H](CCn1cc(-c2cccnc2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: GGFKMAWOFGZHFK-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.34, ALogP 2.72, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ncc3c(n2)CCN(C(=O)c2cc(C(C)C)c(O)cc2O)C3)CC1
InChIKey: DOMXOQCRGCOQMS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.52, ALogP 1.88, HBA 7, HBD 2, PSA 110.1, QED 0.75
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(SC)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RQSZPBDXISRMJF-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 458.56, ALogP 5.39, HBA 5, HBD 0, PSA 40.8, QED 0.3
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cc[nH]c(=O)c3c2)CC1
InChIKey: WBIISZAFPJBGRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCN(C)CC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: DLJFBRDKEMAGSW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ULETYQCOCNMJNZ-JYOBDFOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 37272 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1127.22
Compound (SMILES): CN1CC2(CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21
InChIKey: KRAFQDJIYXJLQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 2.79, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccnc1
InChIKey: DJJFOFTWZSAASL-VZUCSPMQSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 237.3, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: MWHXEGCUWAXMAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.59, ALogP 4.49, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC
InChIKey: TVLZCXLYRUVLSK-JRCMPEGESA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 1543.81
Compound (SMILES): COc1c(C)n(-c2ccc(OCCCN3CCCCC3)cc2)ccc1=O
InChIKey: ZHLWYGIFMGBFJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 356.47, ALogP 3.41, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: VSRGWSJHBZSEHJ-FTBISJDPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 540.07, ALogP 5.33, HBA 6, HBD 4, PSA 111.96, QED 0.23
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BUEFTZJATDXOAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.8, ALogP 3.9, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): CCCSc1nc2c(nnn2CCNC(=S)Nc2ccc(OC)cc2)c(=O)[nH]1
InChIKey: NYZNGZKRLLHVDU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21 (DE) cells using H3K4me2 substrate incubated for 30 mins by amplex red assay
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.54, ALogP 2.01, HBA 8, HBD 3, PSA 109.75, QED 0.29
Compound (SMILES): c1ccc(Cn2cc(-c3ccnc4[nH]ccc34)nn2)cc1
InChIKey: MGVAVLHGVGIHBX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: ASMNKUXZISSZDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 521.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.3, ALogP 6.34, HBA 4, HBD 3, PSA 96.89, QED 0.32
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3Cc4cn(c5ccc(F)cc45)Cc4cn(nn4)-c4cc(cc(c4)CSCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(F)cc45)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: AXWKSLGUEFRDGW-AEOQKCRNSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1383.62
Compound (SMILES): CCCCCC/C=C\CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHYILWVEULQOQU-ZHTRBDLSSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.62, ALogP 1.1, HBA 12, HBD 4, PSA 191.78, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: IBSHITWLGHMGMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 47.33 nM (pChEMBL 7.329999923706055)
Descriptors: MW 618.11, ALogP 3.77, HBA 10, HBD 1, PSA 140.26, QED 0.35
Compound (SMILES): C[C@]1(O)CC[C@@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-CCHLGUQTSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: NFHIQYVIGIPLLE-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.9, ALogP 4.5, HBA 5, HBD 2, PSA 54.77, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: CCGMCVDHWFZTLR-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.31, HBA 6, HBD 2, PSA 108.28, QED 0.47
Compound (SMILES): FC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: YTRWVNINOQGWBU-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NC(O)CO
InChIKey: LDVRXMYUWNAVAU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 81.59 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.56, ALogP 2.72, HBA 6, HBD 4, PSA 103.95, QED 0.41
Compound (SMILES): CC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: ROKDZTWHXYGGTD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 254.33, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CS(=O)(=O)SCCCCC(=O)NO
InChIKey: BJMNDAJRBCCXIK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated with enzyme for 0.5 to 30 mins followed by substrate addition by Michaelis-Menten equation analysis
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 227.31, ALogP 0.35, HBA 5, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): O=C(O)CNc1nc(N2CCCCCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: FKNCFRCPCOXINS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.53, ALogP 4.43, HBA 6, HBD 3, PSA 94.56, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: DYCFAECYEHAARU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 307.23, ALogP 4.16, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)NC1(C#N)CC1
InChIKey: CILQLDSHCGBKHD-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.52, ALogP 3.36, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cc(C)cc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: UXOXZQLQJWZVRM-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP bromodomain (unknown origin) using H2N-ALREIRRYQK(Ac)STELLIRKLK-(biotin)-COOH as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by alphaScreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.53, ALogP 3.33, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): Cc1nc(N)nc(N2CC3(CC3)C[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: YJTIGDCFFVOOAY-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.96, ALogP 4.32, HBA 8, HBD 1, PSA 113.72, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: WVGLWIRPPMDNDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 583.55, ALogP 6.25, HBA 9, HBD 2, PSA 128.47, QED 0.21
Compound (SMILES): Cn1cc(-c2coc3ccc(-c4cn[nH]c4)nc23)cn1
InChIKey: SDHAXXDYIZVWAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 265.28, ALogP 2.62, HBA 5, HBD 1, PSA 72.53, QED 0.6
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)(C)O
InChIKey: IGPDFRGHANCKMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.63, ALogP 6.97, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccnc3[nH]2)cc1
InChIKey: ALJFPHCYEGWSQQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.49, ALogP 3.44, HBA 7, HBD 3, PSA 122.41, QED 0.39
Compound (SMILES): NC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O
InChIKey: HOLSSIRGZOSRNR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 using L-arginine as substrate after 60 mins by spectrophotometric analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 336.24
Compound (SMILES): N[C@@H](Cc1cn(-c2cccnc2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: QXYDAFFVGFOKEJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.32, ALogP 2.19, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: NGSFPCLOQFRPFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 282.37, ALogP 2.99, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12
InChIKey: BDMDKGVLDDBIFR-NRFANRHFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.57, ALogP 7.27, HBA 5, HBD 3, PSA 74.86, QED 0.22
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCNC1CCNCC1
InChIKey: SPAJRICWTGADJC-MJDDTXSZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.48, ALogP 2.68, HBA 6, HBD 4, PSA 86.78, QED 0.34
Compound (SMILES): Nc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: PEGVFQMGKHGCER-WCWDXBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 681.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.42, ALogP 3.18, HBA 8, HBD 2, PSA 141.09, QED 0.5
Compound (SMILES): COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: JRYIWGFHVAAZGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 553.65, ALogP 4.79, HBA 12, HBD 2, PSA 134.99, QED 0.21
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(O)cc4C)ccc32)cc1
InChIKey: LRZLWEPJKYOTMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.63, ALogP 4.21, HBA 5, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): CN(C(C)(C)C)S(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: DZBFYIXNKDXCRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 5.24, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(F)cc(F)c2)CC1
InChIKey: WJMHPZPPBGVPQI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): CC(C)Oc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1
InChIKey: YXILMKSTKWCDIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.54, ALogP 2.96, HBA 8, HBD 3, PSA 134.36, QED 0.45
Compound (SMILES): Cc1c(-c2cccs2)nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1
InChIKey: OZNJZQNGFAXOPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]prostaglandin E2 from full-length recombinant human EP2 receptor expressed in HEK293 cell membranes measured after 120 mins by scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 452.38, ALogP 5.4, HBA 4, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)CCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: ZVBFSTQJKLZFPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.52, ALogP 2.92, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCOC1=O)SCc1ccc([N+](=O)[O-])cc1
InChIKey: YBAXSYRKYJHBNE-JTQLQIEISA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L assessed as reduction in HHQ level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.3, ALogP 1.85, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): O=C(NC1CCN(CC(F)F)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: IUHDOYWRTROPHC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.33, ALogP 3.08, HBA 4, HBD 1, PSA 58.37, QED 0.82
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: RJVPPRLLAQYFNC-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.55, ALogP 4.9, HBA 6, HBD 1, PSA 86.27, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3n(Cc3ccccc3)c2=O)cc1
InChIKey: FUDXGYIFEIWZSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 476.53, ALogP 5.41, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ncc4cn3)cn2)CC1
InChIKey: BXMJYIORZOCOHW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.55, ALogP 3.66, HBA 9, HBD 1, PSA 120.06, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1
InChIKey: SMNSHRFMQNHFJB-SJCJKPOMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 391.37, ALogP 2.39, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: XIGKBDRHXWMIII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.62, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: RMFKJHOSIFDLKJ-RVSCTIAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 706.93, ALogP 9.98, HBA 4, HBD 4, PSA 98.66, QED 0.09
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: UCDCIKJQLRLMLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.25, ALogP 4.55, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIKey: ZBOQIIBJBGASRG-DHKWPOFJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 520.51, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.29