lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)NCC(F)(F)F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: IHQPXHVQRXNZRY-SRVKXCTJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.43, ALogP 0.31, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12
InChIKey: NKOMHAZBZILEQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.67, ALogP 4.47, HBA 8, HBD 3, PSA 115.48, QED 0.29
Compound (SMILES): Cc1cc(C(=O)O)cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.Cl
InChIKey: RWLKQVQEQPNLEX-HWFYOASNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.55, ALogP 6.1, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
InChIKey: XPUHRVWZXYYOML-PJZIFHIWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.66, ALogP 2.23, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NCCc1ccccc1
InChIKey: FKWVCSJENVKMKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 619.58, ALogP 5.69, HBA 3, HBD 2, PSA 112.51, QED 0.2
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIKey: RJGALFBJTQIUHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.28, ALogP 4.97, HBA 7, HBD 2, PSA 110, QED 0.28
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCC23CCOC3)s1
InChIKey: UWCXTCFPTHUBGA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCCN([C@@H]3CCOC3)C2)s1
InChIKey: IEQMWYUTDGVAMD-HZPDHXFCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 531.04, ALogP 3.85, HBA 10, HBD 1, PSA 111.59, QED 0.46
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 36.42 nM (pChEMBL 7.440000057220459)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3cccc(Nc4ccccc4C)c3)CC2)cc1
InChIKey: NCVCHKCVEBCEBO-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 457.66, ALogP 6.88, HBA 4, HBD 1, PSA 27.74, QED 0.36
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)N3C(CO)C(O)C(O)C3CO)ccc2[nH]1
InChIKey: ZREOKCDUEMEKEP-YMHBYQSDSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.48, ALogP -0.16, HBA 7, HBD 6, PSA 145.18, QED 0.39
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(C4CCN(C[C@H]5CC[C@H](CF)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FQOGCQOHQUAPKD-OJLBVGFSSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.57, ALogP 3.4, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): c1coc(CNc2ncc(-c3cccc4cc[nH]c34)c3nncn23)c1
InChIKey: QIEWQHLMHMLRBF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): CC1=NN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CCN1c1cccc(OCc2ccc(C#N)cc2F)n1
InChIKey: JGAMABODOLZDCQ-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 569.6, ALogP 4.16, HBA 10, HBD 1, PSA 129.1, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc(OC)c1OC
InChIKey: HLMDOFQIDXKQRI-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.23, HBA 6, HBD 3, PSA 114.15, QED 0.46
Compound (SMILES): CCCCCCC(=O)N1[C@H](C(=O)OC)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: WXNIZKCMMLOFMY-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.52, ALogP 3.69, HBA 7, HBD 4, PSA 127.53, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O
InChIKey: XLVRFPVHQPHXAA-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.5, ALogP 4.95, HBA 4, HBD 3, PSA 96.22, QED 0.2
Compound (SMILES): Nc1nccn1Cc1cn(-c2ccc(Cl)c(C(=O)C(F)F)c2)nn1
InChIKey: SSJLVEWXIPHBTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human GluN2B receptor by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.73, ALogP 2.2, HBA 7, HBD 1, PSA 91.62, QED 0.71
Compound (SMILES): Cc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: AAHNILHKBOLEAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.47, ALogP 3.82, HBA 4, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccc(Cl)s1
InChIKey: NEIWCSGIZZQIHO-KWXIBIRDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 656.2, ALogP 6.84, HBA 8, HBD 1, PSA 111.6, QED 0.14
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(N3CCC(CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: MEUSJVLSOXXINL-BHVANESWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 833.46, ALogP 7.39, HBA 11, HBD 3, PSA 155.19, QED 0.13
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C
InChIKey: XCTYEZWILVGTGO-ONGFQANTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.78, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)c1
InChIKey: RAHMQSGMFLRPQG-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 648.1, ALogP 8.05, HBA 5, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccccc2)n1
InChIKey: PTABJNPXSUGRKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.34, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.67
Compound (SMILES): O=C(Nc1cccc2ncn([C@@H]3CC[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: FJKQZYTWHGKICI-IFXJQAMLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.34, ALogP 5.17, HBA 6, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccnc1)OCCCCC1CCN(C(=O)c2cccc(N(CCCl)CCCl)c2)CC1
InChIKey: RHPQHDLAWWBABV-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 532.51, ALogP 5.64, HBA 5, HBD 0, PSA 62.74, QED 0.14
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: SKSXYOVDFRKNIW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.56, ALogP 2.65, HBA 10, HBD 1, PSA 107.8, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: GOPVDUORTYMGAL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 586.09, ALogP 5.94, HBA 8, HBD 1, PSA 97.07, QED 0.23
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1O
InChIKey: QJQNWNOQNZZJCB-YNIRGQLTSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): COCC1(C)CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: ZRQSZTXIJOORDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 709.63, ALogP 6.17, HBA 11, HBD 2, PSA 117.63, QED 0.18
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(C3COC3)c3ccc(cc13)Nc1nccc-2n1
InChIKey: YVIQQOLXXOYFIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.57, ALogP 1.83, HBA 11, HBD 2, PSA 124.25, QED 0.4
Compound (SMILES): COC(=O)c1cccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIKey: JYZMUAZJNBWVJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 451.49, ALogP 3.57, HBA 8, HBD 1, PSA 123.89, QED 0.46
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GEMDSLKUEQWFDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 634.44, ALogP 7.06, HBA 6, HBD 1, PSA 93.89, QED 0.22
Compound (SMILES): CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5CC6CC6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIKey: GPZUXZGXTOGHQQ-JAHKUGPBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.61, ALogP 4.98, HBA 6, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc2ccccc12
InChIKey: CBLCMQABHHHOKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.46, ALogP 5.47, HBA 3, HBD 0, PSA 36.44, QED 0.46
Compound (SMILES): CC(C)Cn1cc(CCNC(=O)N(C)C)c2ccc(-c3ccncc3)cc21
InChIKey: KERCSHSXAJUCAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 4.17, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): Cc1ccc2nc3c(C)c(C)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: RUWYYZBLRCYXKI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.57, ALogP 5.81, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): CC(=O)OCCn1nc2c3cc(ccc31)Nc1nccc(n1)-n1cc(c(C)n1)CN(C)CCOCCNC2=O
InChIKey: FGUVCMRABKPEPL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 533.59, ALogP 1.82, HBA 12, HBD 2, PSA 141.32, QED 0.37
Compound (SMILES): CSc1scc2c1-c1nc(SC3CCC(C)(C)C3=O)ncc1CC2
InChIKey: DFGIASAJUUPOEL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.57, ALogP 4.88, HBA 6, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): Nc1ccc2c(OCCOCCOCCOCCOCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: OJJRHRYSZFDUFS-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 566.66, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.15
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(OC)cc1
InChIKey: OWDLUZOYNPWHPV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 563.62, ALogP 3.25, HBA 10, HBD 3, PSA 164.62, QED 0.22
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(Cl)c3cccnc3c2O)cc1
InChIKey: HEQWRHOZEJUNMH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.77, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): Cc1cccc(CC(C(=O)c2ccc(Cl)cc2)C(=O)c2cc(F)ccc2F)c1
InChIKey: XAYFFDDNHGRLDB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 22460 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.84, ALogP 5.85, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: KELUKAVPYPMLMP-KYJUHHDHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 888.75, ALogP 6.86, HBA 8, HBD 3, PSA 160.45, QED 0.11
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2ccc(Br)cc21
InChIKey: FXLWHCFPNGDEQA-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.77, ALogP 5.36, HBA 3, HBD 2, PSA 37.19, QED 0.42
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIKey: ZZGLNABOHZSJOP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.2198 nM (pChEMBL 9.65999984741211)
Descriptors: MW 383.43, ALogP 1.95, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): COc1cc(N(C)c2ccc3c(C)n(C)nc3c2)nc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: DXEAHURUCBYHMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.6, ALogP 4.83, HBA 9, HBD 3, PSA 139.87, QED 0.26
Compound (SMILES): O=Cc1cc(F)c(C(=O)Nc2cc(Cl)c3c(c2)OCCO3)cc1F
InChIKey: WOSHGGLYDPTENH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.71, ALogP 3.45, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OC
InChIKey: UPNULCQWIIBUHL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.49, ALogP 2.2, HBA 8, HBD 1, PSA 116.02, QED 0.51
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCCN(C)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: NGFHESZMOOWBCG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 10.15 nM (pChEMBL 7.989999771118164)
Descriptors: MW 701.79, ALogP 5.92, HBA 8, HBD 2, PSA 104.1, QED 0.25
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCOC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: CCPMSGWYISQGFU-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 645.68, ALogP 2.92, HBA 7, HBD 3, PSA 129.31, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IHNPUKPNJWAJTH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 512.62, ALogP 5.93, HBA 6, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2cccc(O)c2)on1
InChIKey: XOYSMUVWUHOKAM-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.28, ALogP 2.19, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): C1=CC(c2nc(-c3cccnc3)no2)=CC1
InChIKey: LSBHZVOYUBWXEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 0, PSA 51.81, QED 0.77
Compound (SMILES): COC(=O)[C@@]1(O)C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-OALGXETFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant AAK1 (unknown origin) using AP2M1 peptide as substrate by ADP-Glo kinase assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C(N1CC2(CC[C@@H](N3CCC(c4cc(Cl)ccc4Cl)CC3)C2)C1)C1(F)CC1
InChIKey: MTQWRYRGMQKLIF-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.38, ALogP 5.06, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(C(F)F)c2)c1=O
InChIKey: AZBVKDPSVXXCQN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 1.42, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1S(N)(=O)=O
InChIKey: YUQHZNAHKJBTSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.95, ALogP 4.19, HBA 6, HBD 3, PSA 132, QED 0.39
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: PJBKVAHPJIDJLB-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.73, ALogP 3.66, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cn1cnc(Br)c1C1=CN(c2ncnc3[nH]cnc23)CCS1
InChIKey: PKNMXSKJZWOKSJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of wild type PKAc alpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.26, ALogP 2.4, HBA 7, HBD 1, PSA 75.52, QED 0.74
Compound (SMILES): Cc1cccc(CCN2CC3(CC(=O)N(c4ccc(F)cc4)C3)C2)c1
InChIKey: HOWGENNKZCHCOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 338.43, ALogP 3.42, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N(C)C)cc(Cl)nc32)[C@@H]1O
InChIKey: RPFSGJANVDUHFX-DTIJRBEXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.95, ALogP 0.94, HBA 10, HBD 4, PSA 167.47, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)[nH]1.Cl
InChIKey: NOPRJKVHMDPMPP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 2.84, HBA 4, HBD 4, PSA 109.24, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)cc1
InChIKey: XIYBGJRACFZLIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 442.52, ALogP 5.06, HBA 4, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cccc(CCNCc2cccc(OC)c2OCc2ccccc2)c1
InChIKey: WSRIYMHJIWROQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@H](OC)C2)s1
InChIKey: SQDAKMHIUBMPIM-ZIAGYGMSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XHKLRVAMXWYKMX-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3F)c(C)nc12
InChIKey: XRRJBZLNRDWBEQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.31, ALogP 4.26, HBA 7, HBD 2, PSA 110, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)ccc1O
InChIKey: ULNLABZCOWZSNI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.8, ALogP 5.01, HBA 3, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(Br)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: VXWOMMSUEIOVCI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 525.43, ALogP 2.9, HBA 8, HBD 5, PSA 137.5, QED 0.16
Compound (SMILES): CCCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: VWYKIQKFADMDSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 708.9, ALogP 7.49, HBA 7, HBD 4, PSA 135.2, QED 0.12
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-XMMPIXPASA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): CN(C)c1ccc(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)cc1
InChIKey: HPBZJLKCTZUYKS-IBGZPJMESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.51, ALogP 3.28, HBA 8, HBD 3, PSA 96.92, QED 0.44
Compound (SMILES): COc1ccc2nc(N[C@H]3CCN(C(=O)Cc4cc(F)cc(F)c4)C3)ccc2c1
InChIKey: LDCYRYGDVBLWLI-SFHVURJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.43, ALogP 3.78, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1
InChIKey: NJWKUHYGAJDRKS-QUPDYRNUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 407.65, ALogP 6.09, HBA 3, HBD 0, PSA 11.41, QED 0.59
Compound (SMILES): C=CC[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: VYOYQKGWXDJQMQ-TVOMGIAASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.64, ALogP 4.25, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PERWPXDLLBWJRX-ONYONGPHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1857.09
Compound (SMILES): CCOC(=O)C1=C(CN2C[C@H]3CN(C(C)(C)C)C(=O)N3C[C@@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: BYCMTNHARGNHEY-AQKFKSFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 619.12, ALogP 3.52, HBA 9, HBD 2, PSA 127.67, QED 0.45
Compound (SMILES): CC(C)C(=O)N1CC2(CC2)c2c(Cl)cccc21
InChIKey: SETCVJLWYVWQBI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 249.74, ALogP 3.37, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1cc(NC(=O)C(=O)O)cc(C(F)(F)F)c1
InChIKey: SIOVZJCGQMOBDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.18, ALogP 0.75, HBA 4, HBD 4, PSA 132.8, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1OC
InChIKey: UAGFZUYEMLMZQG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 451.94, ALogP 5.04, HBA 8, HBD 0, PSA 66.47, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]c(COCC(=O)O)cc3c2)n1
InChIKey: NJWNFBXPGNZJDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 V617F mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.48, ALogP 1.72, HBA 10, HBD 5, PSA 208.43, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2c3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c4c2CCC4)CCC3)cc1
InChIKey: VPTDGXCKRLOWMV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 595.72, ALogP 6.01, HBA 7, HBD 4, PSA 146.97, QED 0.27
Compound (SMILES): Clc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: QABLUDYTCCKNRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 233.7, ALogP 2.59, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QUBPAMUWIHBFNS-NVFRRFOHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1693.1
Compound (SMILES): c1ccc(Nc2ccc(N3CCNCC3)nn2)nc1
InChIKey: NFLQKXPALRVZPE-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.31, ALogP 1.02, HBA 6, HBD 2, PSA 65.97, QED 0.85
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(c2cccs2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YHWSKQSORLKYDT-CHGPBTCRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 663.83, ALogP 7.19, HBA 8, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)cc1
InChIKey: DGVAUJIYCGKGNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 574.47, ALogP 4.87, HBA 6, HBD 2, PSA 125.24, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: YYZWXCAAOPJNFK-DHTPJGHVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1757.11
Compound (SMILES): Cl.N#Cc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: AIZCSIIZADBJIH-MRFVOJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): O=C1CCC(CS(=O)(=O)c2ccccc2)C(=O)N1
InChIKey: JPOLQZHTTNLNIA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.31, ALogP 0.51, HBA 4, HBD 1, PSA 80.31, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)ccc1Cl
InChIKey: MTVRLNWLOAYTNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.39, HBA 3, HBD 3, PSA 69.81, QED 0.43