lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1CCC(CNC(=O)c2ncc3ccc(-c4cncc(OC(C)C)c4)cn23)CC1
InChIKey: OPOCKJBBMGQUAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.57, ALogP 3.27, HBA 7, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(OCC4OCCO4)c3)cc12
InChIKey: RMFIFFTYNSAALU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 416.48, ALogP 4.01, HBA 6, HBD 1, PSA 72.5, QED 0.49
Compound (SMILES): CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
InChIKey: XDJYMJULXQKGMM-RXJKCUBDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1169.48
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N4CCCC4)CC3)oc12
InChIKey: KUESZLYKNLHINT-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.56, ALogP 4.68, HBA 4, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIKey: PKGVRAKYZSQPIL-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 = 2898 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.45, ALogP 3.94, HBA 5, HBD 1, PSA 89.9, QED 0.58
Compound (SMILES): CCCCC(=O)N(CCCC)Cc1ccc(C(=O)NO)cc1
InChIKey: RUZXVBRXLWFADZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 306.41, ALogP 3.12, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
InChIKey: XPUHRVWZXYYOML-VMGDNSSASA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.66, ALogP 2.23, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIKey: ZQUVBPXCXCKORU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 593.72, ALogP 3.66, HBA 11, HBD 2, PSA 148.83, QED 0.18
Compound (SMILES): O=C(O)C1(c2ccc(-c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: DFJGLZRYGZSQOR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: IBZXXQSXINCLJJ-NKKJXINNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.64, ALogP 1.74, HBA 6, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccncc3)ccc2=O)cc1
InChIKey: SKXYFGUIZANCOI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.44, ALogP 3.19, HBA 6, HBD 2, PSA 102.9, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](Nc3ncc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: WOMZLWLZMNGZCN-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 593.59, ALogP 2.83, HBA 10, HBD 5, PSA 188.35, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
InChIKey: OWMZGLVMABQUAQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): CC(=O)NCCNCc1ccc2c(c1)C(=O)N(Cc1cccc(-c3ccccc3)c1C)C2=O
InChIKey: GJJRAFUUXCNAKL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 5405 nM (pChEMBL 5.269999980926514)
Descriptors: MW 441.53, ALogP 3.68, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)NCCn1ncc2cc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)ccc21
InChIKey: CQXMCDDXHVRJJX-NRFANRHFSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 535.65, ALogP 4.89, HBA 6, HBD 3, PSA 107.94, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: LQMPWMSLSRZEJY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.54, ALogP 4.21, HBA 9, HBD 2, PSA 106.01, QED 0.33
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(C(F)(F)F)cc3)nn2c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: OLEGNMKZXNVZLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 428.33, ALogP 4.26, HBA 7, HBD 1, PSA 110.63, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: MNLOYZNOKPOOJJ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 2.55, HBA 3, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CC(C)n1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: JSEOUNAFFQGFGW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 458.52, ALogP 4.73, HBA 8, HBD 2, PSA 121.09, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: SMBGAUXQNOXKIW-IBGZPJMESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 488.93, ALogP 4.15, HBA 8, HBD 2, PSA 84.31, QED 0.57
Compound (SMILES): Cn1ncc2c(NC(C)(C)CO)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DOOPLSQYANOSQA-AWEZNQCLSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.45, ALogP 1.66, HBA 8, HBD 4, PSA 113.91, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6ncccc6c5)C4)ncnc3n2)cc1F
InChIKey: BSVHAHLLYZTCMX-NRFANRHFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.56, ALogP 4.34, HBA 7, HBD 1, PSA 88.83, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N(C)C)c23)c1
InChIKey: BJYFMZFHBCHSNE-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.44, ALogP 4.75, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-VBSBHUPXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(N)=O)c(Oc3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: HWRGZENFGWHLQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.43, ALogP 4.66, HBA 7, HBD 2, PSA 137.71, QED 0.44
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIKey: YKSQFZXWVIDDFH-CUDMKSOSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.56, ALogP 6.17, HBA 2, HBD 2, PSA 46.06, QED 0.5
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCC)c3CN1CC2
InChIKey: MCNXDINEERCWGB-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C
InChIKey: HLOAWTDOVMWWAG-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 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 564.59, ALogP 4.55, HBA 9, HBD 4, PSA 159.74, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: XXCRWKCKPYJMSR-SJCJKPOMSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 386.83, ALogP 2.5, HBA 3, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): COc1c(F)cc(-c2ocnc2C(=O)NCCCc2ccc(NC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1F
InChIKey: AVDMAYXMCZTGNZ-NTCAYCPXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 645.75, ALogP 7.94, HBA 6, HBD 3, PSA 113.69, QED 0.12
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: RDXVTTWYQHYNRK-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)C2C(NCCNCCO)=CC=C(NCCNCCO)C12
InChIKey: OTLUETUADGHMMX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Binding affinity to NSD1 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.5, ALogP -1.17, HBA 10, HBD 8, PSA 163.18, QED 0.15
Compound (SMILES): CCN(c1ccc(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: FDCPZXUMDSFQEH-ZCJNRZIHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1034.31
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: ZPHJCXAVMJWFRY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 476.6, ALogP 3.92, HBA 5, HBD 2, PSA 72.52, QED 0.3
Compound (SMILES): O=c1ccc2ccc(OCCCCNCc3cc4ccccc4o3)cc2[nH]1
InChIKey: WPXGRVDCIOTDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.43, ALogP 4.22, HBA 4, HBD 2, PSA 67.26, QED 0.46
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cnccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OVHXECUXIOZAOE-QCUYGVNKSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 437.42, ALogP -0.54, HBA 12, HBD 4, PSA 179.12, QED 0.32
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: WEGMIRDEVYCIQA-QRWMCTBCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 555.47, ALogP 4.34, HBA 8, HBD 1, PSA 102.24, QED 0.43
Compound (SMILES): Fc1ccc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)cc1OC(F)F
InChIKey: LYTXTYPRIVRMHZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.34, ALogP 2.59, HBA 8, HBD 0, PSA 78.19, QED 0.61
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C
InChIKey: UGXSZZAITMURED-MCUUEWDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of untagged SARS-CoV-2 JPN/TY/WK-521 Main protease using FRET-based UIVT3 as substrate by continuous fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 653.7, ALogP 3.21, HBA 7, HBD 3, PSA 137.57, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: MWXRCYRZVOENFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 978.16, ALogP 9.38, HBA 13, HBD 4, PSA 209.43, QED 0.03
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4cc(F)cc(F)c4)n3)cc21
InChIKey: BCPQQLSTKKVFGP-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 493.47, ALogP 3.67, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): CCN(CC)C(=O)CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: IUIJQIMQCYBNSN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.69, ALogP 4.71, HBA 5, HBD 0, PSA 56.33, QED 0.49
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: DDFMERDYHWVZDV-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 628.57, ALogP 7.43, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2noc(C)n2)cc1
InChIKey: MFIZHXNLSAXVHZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.5, ALogP 2.55, HBA 10, HBD 1, PSA 128.9, QED 0.39
Compound (SMILES): C=CC(=O)Nc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: QNIRNJINLNNGTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 245.23, ALogP 1.93, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1C
InChIKey: YGDKHODPFZRLOZ-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.64, ALogP 3.42, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(B(O)O)cc4)nn3)cc2)nc2ccsc12
InChIKey: BDTMDJNLKCRIFQ-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.45
Compound (SMILES): CC1(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)CCOC1
InChIKey: ICJLXOLQDZZOEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 352.46, ALogP 4.11, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccccc1F
InChIKey: JIAPTPKAIWJVDT-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 566.07, ALogP 6.05, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): CS(=O)(=O)N(c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)C1CCOCC1
InChIKey: CTXCKXGVMXWMMO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX expressed in Sf9 cells using FS-3 as substrate measured after 1 hrs by fluorescence based assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.32, ALogP 4.61, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)nc43)cc21
InChIKey: LZPLOBDBEIHJKW-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 532.67, ALogP 4.06, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccccc2)nc(-c2ccccc2)n1
InChIKey: XUZKWNAFWXCDGZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.41, ALogP 4.49, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)CBr)C2
InChIKey: NZSUNCGDINYZJZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 573.94, ALogP 3.94, HBA 5, HBD 1, PSA 84.94, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(C)cc4)ccc3[nH]1)CC2
InChIKey: WTRPATFIZLCORA-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.52, ALogP 5.36, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): CCn1c2ccc(OC(C)C)cc2c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)ccc21
InChIKey: SRSAGOFNSIMOHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 465.58, ALogP 4.33, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCC4)cc3C2=O)C(=O)N1
InChIKey: PLWVUWVWDWCTHA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.31, ALogP 0.3, HBA 5, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): C[C@](O)(Cn1ncc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PHHGVQKXKSITHY-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CCCCC2)C3)ncc1C(F)(F)F
InChIKey: FHEWUAUHLOUTNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 37.03 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.6, ALogP 4.02, HBA 7, HBD 3, PSA 113.24, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3F)c12
InChIKey: CPEZUHMSPRSWDE-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.58, ALogP 2.83, HBA 9, HBD 4, PSA 123.14, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2csc(-c3nnn(Cc4ccc(C(=O)NO)cc4)n3)c2)c1
InChIKey: VYLLWOOONQPPPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.51, ALogP 2.51, HBA 9, HBD 3, PSA 131.26, QED 0.27
Compound (SMILES): Cc1cc(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: BOTJARXURVIORK-NOXIQMFQSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Induction of NSD3 degradation in human NCI-H1703 cells incubated for 72 hrs by Western blot analysis
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 971.3, ALogP 10.46, HBA 10, HBD 4, PSA 154.37, QED 0.05
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCOC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: DDTQUZWZPXMCAM-NNICEFRLSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 443.46, ALogP -0.81, HBA 11, HBD 4, PSA 162.57, QED 0.39
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)NCCO)C1
InChIKey: JIQNILCMAKOBFS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 537.06, ALogP 4.77, HBA 6, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: CJCGFSUQDWYZCH-JLISXIFJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.98, ALogP 1.9, HBA 6, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2scnc2c1
InChIKey: GKPJRLZYUBSWJX-NEKDWFFYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 749.8, ALogP 5.39, HBA 8, HBD 3, PSA 160.45, QED 0.18
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Br)cc3)c(=O)n12
InChIKey: VRBRJZLTARKTCD-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 389.25, ALogP 2.44, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): C[C@@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@H]1CCCN1C
InChIKey: YWVBJHILWIKATN-QSVFGRIBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 4 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 605.76, ALogP 6.33, HBA 7, HBD 2, PSA 84.65, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(O)c(O)c2)c(OC)cc1/C=C/C(=O)c1ccc(O)c(O)c1
InChIKey: HFQMJFOBWFELFY-KQQUZDAGSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant human Alpha-synuclein aggregation expressed in Escherichia coli incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 462.45, ALogP 4.32, HBA 8, HBD 4, PSA 133.52, QED 0.22
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@H]3OCC[C@H]32)s1
InChIKey: ZDPPJWLMDNXZKT-WQFAYQGZSA-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): S=c1[nH]nc(-c2ccc3ccccc3c2)n1CCc1ccccc1
InChIKey: XSIZJNUTMSFMBZ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.44, ALogP 5, HBA 3, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(Cl)cccc2OC)s1
InChIKey: LAAGKNMLBIKFHS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.85, ALogP 3.83, HBA 7, HBD 1, PSA 86.23, QED 0.71
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-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 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
InChIKey: IPZIOOTYPWTOTO-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of C-terminal his6-tagged mouse EGFR by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.83, ALogP 3.24, HBA 9, HBD 2, PSA 128.2, QED 0.23
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: GEURGPJRAOYJKC-UHFFFAOYSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Antagonist activity at his-tagged FZD7 transmembrane domain (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.56, ALogP 5.93, HBA 5, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(n3)-n3ccc(C(N)=O)c3CC4)cc2)CC1
InChIKey: PQEORRSNCYZKFM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 402.5, ALogP 3.02, HBA 6, HBD 2, PSA 89.07, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCC1
InChIKey: CEPDINKBBXBPJN-RABCQHRBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 599.65, ALogP 0.96, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: ONAFUILWWALLGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): N#CC(C#N)=Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: TXBJKPIRIRCMOO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): CN1CCC(N(CCCC(=O)O)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: COEGFZLXABUQEE-UGCAPWQASA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 542.6, ALogP -0.18, HBA 12, HBD 4, PSA 185.09, QED 0.3
Compound (SMILES): C1=NC=NC1CCCC(c1ccccc1)c1ccccc1
InChIKey: OLBKYCKZZMRQHR-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.38, ALogP 4.47, HBA 2, HBD 0, PSA 24.72, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: ZZTZUBMCGAASNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 3.26, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: KOJFATFPTPICAP-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.33, ALogP 3.93, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CCSMRAGPBNANSC-KRWDZBQOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.5, ALogP 1.77, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: ZVZSFACJMSFKHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.4, ALogP 3.76, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIKey: ODCCCVGZBYKFDB-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.87, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HYHSJYMZWGTVLB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 837.94, ALogP 4.83, HBA 12, HBD 3, PSA 197.82, QED 0.12
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc12
InChIKey: OIAALOXILITERB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 495.58, ALogP 5.62, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): O=C(CN1CCc2c(oc3ccccc23)C1)Nc1ccc(C(=O)NO)cc1
InChIKey: MMUQBONRIUBLCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 365.39, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.49
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIKey: WWKFXZZFUKHYMW-HSZRJFAPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 4.09, HBA 5, HBD 3, PSA 126.36, QED 0.27
Compound (SMILES): [O-][n+]1cccc(CCOC2CCc3ccccc32)c1
InChIKey: JYKYRFANYAYBKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.32, ALogP 2.57, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: GKDWMTUWCJERSU-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.88, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: RLSACRBXPDUBLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 778.82, ALogP 4.06, HBA 13, HBD 4, PSA 186.37, QED 0.15