lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O
InChIKey: WNHUAWNEKMITEW-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JQAJLJATQDBWKS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.21, ALogP 6.65, HBA 6, HBD 1, PSA 67.23, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FBFNOTYMUDSZOW-DTHBNOIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4ncccc4c3)cn12)c1ccccc1
InChIKey: CWDLHHZOVVUFGK-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.46, ALogP 5.04, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): O=c1cc(N2CCNCC2)c2cc(F)ccc2[nH]1
InChIKey: ODPIHPCCOSWGME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 281.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 247.27, ALogP 1.08, HBA 3, HBD 2, PSA 48.13, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)ccc1O
InChIKey: MUHIHOQVQVDBRM-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14540 nM (pChEMBL 4.840000152587891)
Descriptors: MW 370.42, ALogP 2.9, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2
InChIKey: CRXOAPVFOGTLOS-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.55, ALogP 2.72, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CC1
InChIKey: GOQZMCCBUBCPNK-WGSAOQKQSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.49, ALogP 4.06, HBA 4, HBD 2, PSA 66.63, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIKey: MMUDHJFHAAEJPX-QFIPXVFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 474.52, ALogP 1.85, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1F
InChIKey: UTGXEGKPWGOXLL-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 599.48, ALogP 5.52, HBA 5, HBD 1, PSA 71.53, QED 0.22
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1CO2
InChIKey: KHPIIHSTQOPLRB-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.48, ALogP 2.95, HBA 7, HBD 1, PSA 103.17, QED 0.38
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(OC(F)(F)F)cc2)C1
InChIKey: IZWSNXYPNLCAIB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.4, ALogP 5.64, HBA 4, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: OURYKCRLLYNLDL-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.43, ALogP 3.74, HBA 9, HBD 1, PSA 111.77, QED 0.26
Compound (SMILES): OB1OC(c2ccccc2)c2ccccc21
InChIKey: UJEQOMQHKUCKBE-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 210.04
Compound (SMILES): N#Cc1cc(-c2nccc(N)n2)ccc1OCC1CCCCC1
InChIKey: ZNFHLPHGKYKMOR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.39, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.93
Compound (SMILES): Nc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: YDZNNBWOGALEMI-JZGIKJSDSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.3, ALogP -0.66, HBA 7, HBD 4, PSA 150.36, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: CIWGILRASQNZHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.63, ALogP 5.15, HBA 6, HBD 0, PSA 62.97, QED 0.33
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CCOC3)c[nH]c2c1
InChIKey: OLBNVQLQXDSGNV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 318.38, ALogP 3.62, HBA 4, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): CCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIKey: SZRZELMHJGHJHD-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 504.57, ALogP 4.92, HBA 4, HBD 3, PSA 54.53, QED 0.38
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: BUJGEMBLEXNUBK-MENZVKOBSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 611.72, ALogP -0.45, HBA 12, HBD 6, PSA 220.02, QED 0.15
Compound (SMILES): COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: OYMANMFQDCXOBU-PXNQZCDOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.49, ALogP 1.07, HBA 10, HBD 2, PSA 113.3, QED 0.52
Compound (SMILES): Cn1cc(Cc2ccc(F)cc2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: CYASPEIEAVQOGL-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.75, ALogP 2.84, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCNCC4)c3)ncc2C#N)s1
InChIKey: RHBXOKIMSCJPEB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.55, ALogP 3.28, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccccc1F
InChIKey: AFEWMOFTNZUAGI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): COc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: MLRJTPPRQGQUPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.53, ALogP 4.06, HBA 6, HBD 1, PSA 69.56, QED 0.4
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3Cl)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: ASNSHBUNUQLUPD-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.84, ALogP 4.79, HBA 6, HBD 2, PSA 110.3, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(N)c3)n2)cc1
InChIKey: APCBBVZAWSDCLU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 30.77 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.38, ALogP 3.92, HBA 6, HBD 4, PSA 104.96, QED 0.48
Compound (SMILES): CC(=O)OCOC(=O)[C@@H]1CCCCN1Cc1cc(Cl)c(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: KTEHXKCPUPFCTQ-XIFFEERXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 28.83 nM (pChEMBL 7.539999961853027)
Descriptors: MW 748.18, ALogP 7.48, HBA 11, HBD 0, PSA 129.44, QED 0.11
Compound (SMILES): CCCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GTZGOAZVYIYKPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: JRCYZZOHSLLZLK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 518.68, ALogP 6.06, HBA 5, HBD 1, PSA 70.08, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccc(C)cc13)N(C=O)CC2
InChIKey: ZTAYUQWJJYOYMS-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.45, ALogP 3.79, HBA 3, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): Cc1cccc2c(-c3ccc4ccc(F)cc4n3)c[nH]c12
InChIKey: MARRKWDTWIDGIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.31, ALogP 4.83, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
InChIKey: QCMUGXLJCJJUCJ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.47, ALogP 5.47, HBA 4, HBD 1, PSA 83.91, QED 0.43
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ZSLSJJRZUQHHSH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 519.49, ALogP 5.06, HBA 7, HBD 2, PSA 106.21, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)c1
InChIKey: MNJHGIVVSBBHCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 423.47, ALogP 4.18, HBA 6, HBD 0, PSA 70.37, QED 0.59
Compound (SMILES): O=C(OC1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: YZAJVSJHPYBQHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 395.43, ALogP 3.94, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): O=c1[nH]cc(Nc2ccccc2F)cc1-c1cccc2[nH]ccc12
InChIKey: IPMDJMFJIUPELN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.34, ALogP 4.41, HBA 2, HBD 3, PSA 60.68, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AIJPTCVDEDYCCU-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.9, ALogP 1.53, HBA 9, HBD 4, PSA 125.55, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CC(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2=O
InChIKey: GEVLCPPMMAJKFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.45, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XIURORBNBSCAQM-BOPFTXTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.37, ALogP 1.49, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3cnc4[nH]ccc4c3)cccc21
InChIKey: RBQWUBIDHVEGOP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 419.51, ALogP 2.97, HBA 6, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CC(C)(O)COc1ncc(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: PEZFRUJDBWZEJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.42, ALogP 1.79, HBA 6, HBD 2, PSA 96.72, QED 0.82
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC(=O)O)c2ccccc2c1=O
InChIKey: APRYGLLMCLFANI-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 631.59, ALogP 5.97, HBA 9, HBD 2, PSA 132, QED 0.12
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C3CCNCC3)c12
InChIKey: INMBDOWUNONCGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.45, ALogP 3.08, HBA 7, HBD 2, PSA 97.97, QED 0.56
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)C1CCC3C1
InChIKey: DMTKMRCNVGYHOZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.34, ALogP 5.02, HBA 3, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): COc1ccc(Cc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: WLQHDQWZFZLQMZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.55, ALogP 5.95, HBA 6, HBD 1, PSA 64.59, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccccc3)nn1)C(=O)C2
InChIKey: VUMGYZPERJSVRG-LIRRHRJNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Flourescence polarization assay
Measurement: IC50 = 34.01 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.43, ALogP 3.19, HBA 4, HBD 0, PSA 51.02, QED 0.87
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GJSPIQPSTCHNDQ-DPODCYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 501.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): Fc1ccc(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ZRBSTYTUVKGMJH-DZFIZOCASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 414.5, ALogP 3.97, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccc(Br)cc2)=NN1c1ccccc1
InChIKey: BBBIUCJVLGQBFW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.3, ALogP 5.06, HBA 2, HBD 0, PSA 32.67, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: RLGFCRXXEKJBKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 491.6, ALogP 5.08, HBA 6, HBD 1, PSA 81.2, QED 0.32
Compound (SMILES): CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1OCC
InChIKey: HZEBMXLOHDDLKX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: PQXHMWQOPLWHOH-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.66, ALogP 3.71, HBA 6, HBD 2, PSA 69.62, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccccn3)ncc2Cl)c1
InChIKey: UYKZDUHNCAAXGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.75, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): Cc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: DEWYCLMCITZZFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.59, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): Cn1cc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)c2ccccc21
InChIKey: BMBWLTUWOBISKR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 400.55, ALogP 5.5, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCN2CCN(CCCOc3c(I)cc(Oc4c(I)cc(CC(=O)O)cc4I)cc3I)CC2)cc1
InChIKey: MPAIDFBWWZPGEV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1373.64
Compound (SMILES): O=C(NC[C@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: QTABLRJQUMEWEX-INIZCTEOSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.45, ALogP 2.87, HBA 5, HBD 3, PSA 85.69, QED 0.48
Compound (SMILES): COc1ccc(C2CC(C(=O)N[C@H]3C[C@@H](N=C=S)C3)C2)cc1
InChIKey: BLKSVARAJLLMBR-ZMYVRHLSSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 316.43, ALogP 2.94, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(O)cc4)sc3c2)c(OC)c1C
InChIKey: YUSCMTXILNBEBN-IJHRGXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 593.77, ALogP 7.11, HBA 8, HBD 3, PSA 109.78, QED 0.15
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cnc5c(n4)OCCO5)CO3)c2n1
InChIKey: WAEUAYAUPYCHGQ-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 473.46, ALogP 0.77, HBA 11, HBD 2, PSA 129.97, QED 0.5
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(C(=O)NO)cc1)(C3)C2
InChIKey: ZGUUWDMEHPPEGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 328.46, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccn4cccc4c3)CC2)cc1
InChIKey: BZUUXSPOUHAQQY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.46, ALogP 2.53, HBA 4, HBD 1, PSA 57.06, QED 0.71
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)c3c4c(cn(-c5ccccc5)c3=O)C(=O)CCC4)cc2)cn1
InChIKey: SPLULFCWTANGNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.57, ALogP 5.2, HBA 8, HBD 1, PSA 108.11, QED 0.32
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCC2
InChIKey: IVFODDBEYGKNOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 253.13, ALogP 3.61, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: HKAOMTAACNGHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 512.38, ALogP 2.11, HBA 8, HBD 2, PSA 132.28, QED 0.45
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CCC(=O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JHOMAWQVSYEYJI-MAWPBPKCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 533, ALogP 1.53, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2ccc(Cl)cc12
InChIKey: UFKNBKIVITWAQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.93, ALogP 5.64, HBA 4, HBD 1, PSA 76.38, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)N1CCOCC1)CC2
InChIKey: WJQRVJXLNYUTLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.78, HBA 4, HBD 1, PSA 67.03, QED 0.68
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: DOPLBFVDQUJYBT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 565.6, ALogP 4.7, HBA 7, HBD 2, PSA 94.87, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)C(C)n1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FARUANKYCJRTGW-UHFFFAOYSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 41770 nM (pChEMBL 4.380000114440918)
Descriptors: MW 589.59, ALogP 6.47, HBA 8, HBD 2, PSA 124.96, QED 0.19
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: QDQJVAJYYFXPLZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 671.83, ALogP 7.2, HBA 9, HBD 2, PSA 120.42, QED 0.12
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccc(OC(F)(F)F)cc3)nn2)[C@H](O)[C@@H]1O
InChIKey: RYNRVLDROIFGBF-RCUFNAHASA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 17.83 nM (pChEMBL 7.75)
Descriptors: MW 609.62, ALogP 1.11, HBA 12, HBD 4, PSA 188.12, QED 0.25
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ccn[nH]1
InChIKey: ZQCRFSOAUGEWIL-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.49, ALogP 3.09, HBA 3, HBD 1, PSA 69.3, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc4ccccc4c3)[C@@H]1CO2
InChIKey: AZZXYTBUUQBLGH-AOYPEHQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.55, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): CCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: AHTUGEFRTOJHHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.66, ALogP 5.74, HBA 8, HBD 2, PSA 117.06, QED 0.24
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: UGFDTGXSEXNMRH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.27, ALogP 6.11, HBA 3, HBD 2, PSA 57.76, QED 0.19
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2n1
InChIKey: RHXWVECCRZQYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.42, ALogP 7, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: WIZIQUFUGUEWKY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4T in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.51, ALogP 3.27, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): CC(C)C(c1ncc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FZSXKLVRPIDLES-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.42, ALogP 4.85, HBA 2, HBD 2, PSA 61.54, QED 0.55
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UHQWFSABIISRQZ-LACJQBQISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 788.01, ALogP 1.81, HBA 10, HBD 7, PSA 208.33, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc2c1
InChIKey: MFRCITXWQNKGKT-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 408.45, ALogP 4.3, HBA 5, HBD 3, PSA 108.64, QED 0.53
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCCC(C)CCCC(C)CCCC(CO)CO)CC2
InChIKey: TWBVDBWMXUNPFS-WJLLHHSZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.66, ALogP 6.17, HBA 4, HBD 3, PSA 69.92, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WSYNGRJEQCLVHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 510.41, ALogP 3.05, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: SNRJMCFONYURHR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.39, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: OYUUGNMZBAAUOS-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 capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.71, ALogP 6.27, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccoc3)c(-c3ccoc3)cc12
InChIKey: MTNYECYMGPDZLX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.45, ALogP 4.42, HBA 4, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc2oc(CCCC)c(C(=O)c3ccc(OCCCN(CCCC)CCCC)cc3)c2c1
InChIKey: CJSFIKKTUONHAB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.73, ALogP 7.8, HBA 5, HBD 1, PSA 71.78, QED 0.1
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: HVNGCTGGIDKJPG-TZMVIOPTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 612.73, ALogP 2.96, HBA 6, HBD 3, PSA 129.37, QED 0.27
Compound (SMILES): c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
InChIKey: GXWRXZRJMKEHCS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 43.24 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.64, ALogP 7.39, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2CCN2CCOCC2)cc1
InChIKey: JHDXUTBSOSIVLH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 1.86, HBA 7, HBD 2, PSA 85.53, QED 0.69
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccsc1)CC2
InChIKey: NMTSFNXTUCLDKF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.87, ALogP 3.57, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1nc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: OEZKKDCJMKYYHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: XYPVYMRMKJZROE-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 575.98, ALogP 5.05, HBA 6, HBD 5, PSA 149.34, QED 0.16
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2[nH]1
InChIKey: DXCZJHHMNLLJAA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 417.56, ALogP 2.97, HBA 4, HBD 4, PSA 72.19, QED 0.52
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(C#N)c3)N2)ccc1-n1cnc(C)c1
InChIKey: QRJWUAOJQXAQGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.4, ALogP 2.48, HBA 8, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)F)cc2F)c1
InChIKey: OSBDVNAMXHZFAP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.24, ALogP 4.04, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)NC(C)C)cc1
InChIKey: LXIFVIHCIQNHAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.48, ALogP 4.91, HBA 4, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): CCc1ccc(Sc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: ISUHJQYOGVJEOQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 278.33, ALogP 1.5, HBA 6, HBD 1, PSA 64.23, QED 0.68