lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2cc(Oc3ccc(F)cc3)ccc2[nH]1
InChIKey: QXDHTGWRIRHXDS-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 479.32, ALogP 5.52, HBA 4, HBD 2, PSA 88.26, QED 0.39
Compound (SMILES): CCCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: VAHIKDUDURLDAG-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 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: SRMSUPBGLUBVJZ-NVGVZTHQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): C=C1CC[C@@H]([C@H](C)CC(=O)/C=C(\C)C(=O)O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: KLWFQKJFLBQGTB-DIRILVDSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 452.64, ALogP 6.46, HBA 3, HBD 1, PSA 71.44, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CCC(=O)NC2=O)cc1
InChIKey: XRWKXCWLWRLPQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.33, ALogP 0.82, HBA 4, HBD 1, PSA 80.31, QED 0.83
Compound (SMILES): Cc1ccc(C(CCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: FVXWKQQBOCCCMC-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 = 7095.78 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.38, ALogP 4.48, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCC(O)C1
InChIKey: CPTXYRMHPCZUMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.21, ALogP 1.82, HBA 7, HBD 4, PSA 136.11, QED 0.25
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-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 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(-n3cnc4ccc(-c5ccc(NC(=O)NCCN(C)C)cc5)nc43)cc2)cc1
InChIKey: QCLBTCMJJSRSOL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506.61, ALogP 5.45, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccnc3C(F)(F)F)c(C)nc12
InChIKey: WAXNXMLTDFVGIG-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 537.33, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-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 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(O)c1)c1cc(O)c(O)cc1-c1ccc(O)c(O)c1
InChIKey: FRCXHDDSXYTRGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of purified human PLK (unknown origin) assessed as ATP production by Kinase-Glo Max luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.38, ALogP 2.39, HBA 8, HBD 7, PSA 167.55, QED 0.26
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CO[C@H]3OCC[C@H]32)s1
InChIKey: ZDPPJWLMDNXZKT-YARKZXGKSA-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 489.94, ALogP 3.36, HBA 10, HBD 1, PSA 117.58, QED 0.52
Compound (SMILES): O=C(NCc1cn2cc(CCNCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: DBRPPVFOZKJZRL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.52, ALogP 2.6, HBA 7, HBD 2, PSA 92.8, QED 0.35
Compound (SMILES): Nc1cc2nc[nH]c(=O)c2cc1N1CCCC1
InChIKey: TZGJVXFWXXJPDK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 230.27, ALogP 1.11, HBA 4, HBD 2, PSA 75.01, QED 0.72
Compound (SMILES): CCC(=O)N1CCc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(C#N)cc3C)c2C1
InChIKey: RISPNOHMAQRTSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.52, ALogP 4.67, HBA 7, HBD 1, PSA 114.93, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CFMSUVVOMJWJPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 5619.7 nM (pChEMBL 5.25)
Descriptors: MW 426.95, ALogP 4.26, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): N#Cc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MGANQZJAQYZQKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.41, ALogP 3.51, HBA 7, HBD 1, PSA 96.49, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: HWWFUFVARXUGEB-ZHNGVTASSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2102.51
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3nccc4[nH]ncc34)cn2c1
InChIKey: BPYMBSNBZMNTHG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 306.33, ALogP 1.84, HBA 5, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ccccc1C(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: DEOQYPDHRWMGBP-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 491.28, ALogP 4.75, HBA 6, HBD 3, PSA 104.21, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: LEIJPSNIPPNIDC-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 1.89, HBA 8, HBD 3, PSA 127.1, QED 0.25
Compound (SMILES): CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)NC1=S
InChIKey: FVAGNRQSMCYSOH-KPKJPENVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 271.35, ALogP 2.25, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)c1F
InChIKey: VQSAHQVJRRJXAP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscanTM assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.52, ALogP 6.53, HBA 5, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc3ccccc3cc21
InChIKey: PITKLFOQFHHLKV-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)N1CC(=O)c2ccccc21
InChIKey: AUMJJQZNOVOCGY-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 175.19, ALogP 1.24, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccnc2ccccc12
InChIKey: SBWDEIFOMNBGRY-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.5, ALogP 6.04, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: PXNXKCMSTSXRMM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCC=C)s3)nn2)c1
InChIKey: CDUQTYWDCLLOKJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 520.66, ALogP 4.93, HBA 8, HBD 2, PSA 118.99, QED 0.2
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: LKCHJKWXPYQDRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 505.88, ALogP 4.17, HBA 6, HBD 3, PSA 101.18, QED 0.37
Compound (SMILES): CN(Cc1ccccc1F)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: USTFOHLYDQCENL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.4, ALogP 3.29, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccncc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: DFSRXZWICNJXQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.49, ALogP 5.43, HBA 6, HBD 2, PSA 92.94, QED 0.4
Compound (SMILES): CC1(CN)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIKey: UHAKQNZKGHAEOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.48, ALogP 2.4, HBA 7, HBD 2, PSA 99.85, QED 0.72
Compound (SMILES): Oc1ccc(CC(c2ccc(Cl)cc2)n2cncn2)cc1Br
InChIKey: QFXBFGRJDVODGX-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 = 1.799 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.66, ALogP 4.23, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cn1ncc2c(NC3(C)CCCCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: OCGBUBOQNUAHTI-KRWDZBQOSA-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.51, ALogP 3.61, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): FC(F)Oc1ccc(Cn2ccnc2)nc1-c1cccc(OCc2ccccc2)c1
InChIKey: QLWRJSZMMZFNKY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cc(C3CC3)nn2-c2ccccc2C)[C@H]1NC(C)=O
InChIKey: KZKXSVDQZPZYGG-HDYLNDSGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus A/H3N2 neuraminidase
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 508.62, ALogP 3.65, HBA 6, HBD 3, PSA 122.55, QED 0.45
Compound (SMILES): C#CCOc1cccc2oc(-c3ccc(OCCOCCNCc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)cc(=O)c12
InChIKey: VXOGSZPJYPPPEV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 577.56, ALogP 5.84, HBA 8, HBD 1, PSA 94.65, QED 0.16
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@H]3CCCN3)nc3c2cnn3C)cc1Cl
InChIKey: YWSGDWJFYSVKLV-CQSZACIVSA-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 = 9566 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.9, ALogP 3.1, HBA 7, HBD 3, PSA 79.69, QED 0.6
Compound (SMILES): C=CC(=O)N1[C@H](C(=O)OC)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: MPVCYRUDUJGKLA-GJZGRUSLSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.4, ALogP 1.91, HBA 7, HBD 4, PSA 127.53, QED 0.35
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccc(C=O)cc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: SJZIHWBRQZDHFZ-UKOHILRMSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 311.17 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.5, ALogP 4.55, HBA 9, HBD 2, PSA 127.01, QED 0.19
Compound (SMILES): CC(=O)NCc1ccc2nc(CNC(=O)c3cccc4[nH]ncc34)cn2c1
InChIKey: LPISWDKTXQIWEE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 362.39, ALogP 1.78, HBA 5, HBD 3, PSA 104.18, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1O
InChIKey: MVXWTSCLROIDAP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.38, ALogP 2.42, HBA 5, HBD 2, PSA 95.67, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: QROHMVUFPPQUNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-OH testosterone formation using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 669.75, ALogP 5.98, HBA 8, HBD 1, PSA 68.59, QED 0.21
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: GWBWGFSNCTYQQI-KOMQPUFPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.36, ALogP 4.75, HBA 5, HBD 1, PSA 73.34, QED 0.46
Compound (SMILES): CC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: PIRMFPLYXXWTTJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 462.34, ALogP 5.82, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: HAQKOCWOSGWGQX-ZZEZOPTASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.41, ALogP 4.24, HBA 6, HBD 3, PSA 102.9, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccccc2)cn1)NO
InChIKey: TUTLONWPIGDEGH-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 297.31, ALogP 1.78, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(O)CCc1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: UUNKITZOJUAYSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.4, ALogP 7.79, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)CCl
InChIKey: JGIYBKFOIUVCQB-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.66, ALogP 1.71, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccccc4)c3c2)cnc1[N+](=O)[O-]
InChIKey: LEWRQFODURBYFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.39, ALogP 2.73, HBA 7, HBD 1, PSA 115.94, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIKey: FOTNQQHJEFJTBW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 31.36 nM (pChEMBL 7.5)
Descriptors: MW 750.23, ALogP 5.55, HBA 13, HBD 3, PSA 201.58, QED 0.06
Compound (SMILES): Cc1cc(CN2CCCCC2C(=O)O)ccc1OCc1cccc(-c2ccccc2)c1C
InChIKey: DIEFHARFEOYRCE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.56, ALogP 5.99, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COc1ccc2nc(N(C(=O)Cc3cc(F)cc(F)c3)[C@H]3CCNC3)ccc2c1
InChIKey: SCMNLNKBTHTQIH-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.43, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCCCC/C=C\c1ccc(CCC(N)(CO)CO)cc1
InChIKey: CQFNGSGRBZLWTE-FPLPWBNLSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human recombinant full length N-terminal Alexa647-NHS labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 20 mins by microscale thermophoresis analysis
Measurement: Kd = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 305.46, ALogP 3.28, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: UAHXABWWDRJQRK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 567.98, ALogP 5.17, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): COc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DJGRFGPIGUQJFB-GDLZYMKVSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 538.6, ALogP 4.93, HBA 7, HBD 3, PSA 121.04, QED 0.22
Compound (SMILES): COc1ccc(/C=C\c2c(CC=C(C)C)c(O)cc3c2CC(C(C)(C)O)O3)cc1O
InChIKey: GSRDGIVKTLEEBW-YFHOEESVSA-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 = 11194.38 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.51, ALogP 4.86, HBA 5, HBD 3, PSA 79.15, QED 0.47
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)nc(I)nc32)CC[C@H]1O
InChIKey: QQQUEJRXQAQRMP-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.19, ALogP 2.78, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): CN(C)CCc1n[nH]c2ccc(Cl)cc12
InChIKey: GHZFOEZISSDFOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.71, ALogP 2.32, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccccc5)n4)C3)c2)CC1
InChIKey: ACVWVPKYLFVBMG-QFIPXVFZSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.6, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4Cl)ccc3[nH]1)CC2
InChIKey: RNTWNTDTKQJFFM-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 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.93, ALogP 5.7, HBA 3, HBD 1, PSA 54.56, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)N[C@H]3C[C@H](c4[nH]c(=O)[nH]c(=O)c4C)O[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: OFAWDTNAVSKRFH-VRLCQRPESA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK assessed as inhibition constant
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 494.46, ALogP -2.67, HBA 10, HBD 7, PSA 220.63, QED 0.23
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)ccc1O
InChIKey: FYPNGDQODKJKJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.49, ALogP 4.16, HBA 5, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(Cn3cc(-c4cc(C5CC5)cc5[nH]ncc45)nn3)cn2c1
InChIKey: DQWVOACBKDNYJJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 454.58, ALogP 4.53, HBA 7, HBD 2, PSA 88.72, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: XAWQSSUTYKADRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 11.04 nM (pChEMBL 7.960000038146973)
Descriptors: MW 677.7, ALogP 3.22, HBA 16, HBD 2, PSA 244.31, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)CN1CCOCC1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: IBYJYNUGUDXQKO-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.33
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCSCC4)cc3)c2c1
InChIKey: GMNDHKUVCDHTAA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.54, ALogP 5.02, HBA 6, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCOCC)c3CN1CC2
InChIKey: FJIQRQMSPDCJJA-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.6, ALogP 5.13, HBA 6, HBD 2, PSA 71.39, QED 0.46
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3cc(OP(=O)(O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIKey: LBBDQHIVMQMVCQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.39, ALogP 4.89, HBA 6, HBD 3, PSA 126.57, QED 0.31
Compound (SMILES): COc1cccc(Cn2nc(CNCCc3cccc(Oc4ccccc4)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: PZXVFYURIGNZJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 685.22, ALogP 9.1, HBA 8, HBD 1, PSA 79.66, QED 0.12
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: NWXOIAZXKCQIPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 243.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 642.04, ALogP 6.37, HBA 10, HBD 4, PSA 143.9, QED 0.14
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIKey: NCJJYVVWWSWNKW-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.57, ALogP 5.74, HBA 8, HBD 2, PSA 96.78, QED 0.31
Compound (SMILES): CCNc1cc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: ARQMZHUCEQVMBR-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.53, ALogP 0.18, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: PVHUBGNZLXZQSU-CBMCWMJTSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Binding affinity to YAP WW domain (165 to 271 residues) (unknown origin) expressed in Escherichia coli Rosetta cells assessed as dissociation constant by yeast surface titration method
Measurement: Kd = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1186.38
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C)n2C1CCN(CC2(O)CCCCC2)CC1
InChIKey: DIEAVXCJWPAWEY-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.55, ALogP 3.43, HBA 5, HBD 2, PSA 70.39, QED 0.81
Compound (SMILES): N[C@@H](CCO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: YDUARCTVIXNWGZ-LBPRGKRZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.8, ALogP 2.03, HBA 8, HBD 2, PSA 111.97, QED 0.65
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc3[nH]cnc3cc2OC)s1
InChIKey: ZHPQBQNTDZTZBC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.43, ALogP 3.05, HBA 8, HBD 2, PSA 114.91, QED 0.53
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCOCC3)o2)C1
InChIKey: GZSOYCMJDRBCTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 569.6, ALogP 2.99, HBA 9, HBD 1, PSA 122.38, QED 0.33
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccno1
InChIKey: MATCIEWVFOVSSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 69.12, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2cc(F)cc(F)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: WXVZZTLUVMVEOM-FCXRPNKRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation incubated for 72 hrs by ThT-based fluorescence analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 492.47, ALogP 5.34, HBA 6, HBD 2, PSA 93.06, QED 0.24
Compound (SMILES): COc1ccc(F)c(-c2cccc(COc3ccc([S+]([O-])CC(=O)O)cc3)c2)c1
InChIKey: ZJSHCRLSBKPPKL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.45, ALogP 4.27, HBA 4, HBD 1, PSA 78.82, QED 0.56
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(OC(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: VYMCJQXDPZFPKL-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 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: AHWDRCLLYJJNFD-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 285.35, ALogP 1.97, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): C=CC(=O)NCC(=O)C(=O)N1CCC(C2C(=O)Nc3cc(Cl)ccc32)CC1
InChIKey: GPDSCEALZAWKKP-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.84, ALogP 1.49, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
InChIKey: SBBHBMORZSPZIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 477.61, ALogP 4.87, HBA 8, HBD 1, PSA 70.07, QED 0.43
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)c(F)cc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NFGNQGBGTKALOO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 670.49, ALogP 7.99, HBA 5, HBD 2, PSA 104.22, QED 0.18
Compound (SMILES): Cc1ccccc1C(=O)N1Cc2c[nH]c(=O)c3c(C)cc(n23)-c2cc(CS(C)(=O)=O)ccc21
InChIKey: DXIQFUTWKZRFPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.54, ALogP 3.62, HBA 5, HBD 1, PSA 91.72, QED 0.5
Compound (SMILES): CC(C)(C)C1CCC(NCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: DJJSNXRUDMMVNQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.62, ALogP 3.97, HBA 7, HBD 2, PSA 92.8, QED 0.43
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(I)nc21
InChIKey: OGHIRLUUGKNLID-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 603.2, ALogP 2.64, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): CCc1c(N2CN(c3ccc(=O)[nH]c3C)C(=O)c3cc(C(F)(F)F)ncc32)ccc(F)c1F
InChIKey: GCVAXVXEWOIGNP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.39, ALogP 4.69, HBA 4, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(N3CCOCC3)cc21
InChIKey: BDHPKQZHHUVMNC-VLGSPTGOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.36, ALogP 4.04, HBA 6, HBD 2, PSA 83.03, QED 0.64
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1C1CC1
InChIKey: KRVVOUNPPPSHGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.31, ALogP 2.52, HBA 6, HBD 3, PSA 95.58, QED 0.63