lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(c(O)c1OC)CC[n+]1cc3c(OC)c(O)ccc3cc1-2
InChIKey: XREHKJMMHNBWDC-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.38, ALogP 2.79, HBA 5, HBD 2, PSA 72.03, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: JRBSUBVCXWQXJL-LBPRGKRZSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 2.41, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)CC1(CCN(C(=O)Cc3ccc(F)cc3)C1)N2
InChIKey: XCLJCKGMWOMANO-UHFFFAOYSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 3.11, HBA 5, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)nn23)cc1OC
InChIKey: GGZXWKHTLJJWDV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.53, ALogP 3.37, HBA 7, HBD 0, PSA 72.2, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: FYLTWYACRCCBDC-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1
InChIKey: XFJGIHAHNQULOX-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 356.41, ALogP 3.18, HBA 7, HBD 1, PSA 86.23, QED 0.76
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OCC(F)(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: KBSRPHVCAQMYOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 691.64, ALogP 4.68, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): Cc1oc2ncn(CCN3CCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FAZNWIGAOYXZGW-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.49, ALogP 0.69, HBA 9, HBD 2, PSA 153.42, QED 0.56
Compound (SMILES): COc1nnc(NC(=O)c2cn3c(C)cnc3cc2-c2c(F)cccc2OC)s1
InChIKey: YAQYLZNSSMHYOX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 3.57, HBA 8, HBD 1, PSA 90.64, QED 0.54
Compound (SMILES): COc1cc(C2CCN(CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GSPZSESBLZAXJD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 866.49, ALogP 7.67, HBA 11, HBD 3, PSA 162.93, QED 0.06
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: JGOPXTSIOCHJAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.33, ALogP 3.47, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CO)NCc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: LMXLKWJAURSDRT-QHCPKHFHSA-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.51, ALogP 3.48, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccccc4F)cc(c23)C1=O
InChIKey: YWXNTAYUXDNGME-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 607.55, ALogP 3.97, HBA 10, HBD 2, PSA 149.2, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c(OC)c1
InChIKey: MIBSINYTLGGZBE-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 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 95.46, QED 0.69
Compound (SMILES): CC(C)(C)n1nc(-c2nc3ccccc3o2)cc1-c1ccccc1
InChIKey: RUUXSUCQWCWIBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 172.58 nM (pChEMBL 6.760000228881836)
Descriptors: MW 317.39, ALogP 5.11, HBA 4, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1cccc(Cl)c1
InChIKey: GDEDLUGXYVYGGS-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 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): CCN1CCC[C@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1.O=C(O)C(F)(F)F
InChIKey: RFDJTTCYJWHIEZ-UQKRIMTDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hr by resazurin dye based microplate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.88, ALogP 4.45, HBA 6, HBD 2, PSA 74.42, QED 0.69
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NCc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: ZADDSEXWXKPBMI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 454.51, ALogP 2.17, HBA 8, HBD 2, PSA 136.06, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)cc1
InChIKey: SQXPVWZWEWDIHB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 408.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.4, ALogP 5.76, HBA 5, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIKey: RITHSQHPTNJAHO-GBXCKJPGSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.49, ALogP 2.86, HBA 9, HBD 3, PSA 132, QED 0.25
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: HUKQRYVXSHDLNQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.53, ALogP 2.86, HBA 8, HBD 1, PSA 101.07, QED 0.53
Compound (SMILES): Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)cc1O
InChIKey: PNYPTXNTWSOBAX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.33
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(NC2CC2)n1
InChIKey: XONNGCMJURGJCB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.98, ALogP 2.58, HBA 8, HBD 6, PSA 136.12, QED 0.2
Compound (SMILES): O=C1NC(N[C@@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-CGYDICSFSA-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 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIKey: FPBUOOSSZPDGTF-NLRVBDNBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 511.48, ALogP 2.9, HBA 7, HBD 1, PSA 112.65, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: GLSQTACXCZUMHP-LBPRGKRZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.32, ALogP 2, HBA 5, HBD 3, PSA 126.07, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccccc4)nc32)cc1C
InChIKey: LXAIWEBDKOPQIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3689 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.61, ALogP 3.68, HBA 6, HBD 1, PSA 66.29, QED 0.47
Compound (SMILES): Fc1ccc(/C=N/c2cnc3[nH]cc(-c4cncc(F)c4)c3c2)cc1
InChIKey: QLTKRDRXFYPZBY-HCGXMYGOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.33, ALogP 4.65, HBA 3, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)[C@H](c1ccccc1Cl)NCc1nnc(C)n1-3
InChIKey: SRSDESIHDZXJNW-HJPURHCSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 484.07, ALogP 4.85, HBA 6, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: GQCPOWLHVMDLGD-YOWUXWTGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1783.18
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1Cl
InChIKey: WGOFDWAXBNRPKE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 22.78 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.87, ALogP 4.14, HBA 4, HBD 2, PSA 76.24, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIKey: XZSOJHGNUJICLJ-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 568.56, ALogP 6.59, HBA 7, HBD 1, PSA 114.93, QED 0.29
Compound (SMILES): N#Cc1ccc(C(CCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: DTDSUERYHSVJKB-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 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.36, ALogP 4.19, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cccc(O)c1
InChIKey: MIQCIUVVFATQGL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 574.69, ALogP 5.97, HBA 8, HBD 3, PSA 137.39, QED 0.21
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccccn2)c(=O)[nH]c1=O
InChIKey: CPKJNCZVRRCLFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.33, ALogP 2.21, HBA 4, HBD 1, PSA 67.75, QED 0.8
Compound (SMILES): COC1CN(Cc2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)C1
InChIKey: DXADKKFXIXGDFC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)c3cnc[nH]3)C2)cn(C)c1=O
InChIKey: ZNTWJRFWFLOBJV-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.51, ALogP 2.99, HBA 6, HBD 1, PSA 88.81, QED 0.54
Compound (SMILES): N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4F)C2O3)cc1
InChIKey: KAZIHHFXJZSVSJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells co-expressing ERbeta and ERE-luciferase reporter assessed as reduction in relative light unit incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 655.61
Compound (SMILES): c1ccc2c(c1)NC(c1cccnc1N1CCN(CCn3ccnc3)CC1)c1cccn1-2
InChIKey: HXTQHMPQEBCSTR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 52530 nM (pChEMBL 4.28000020980835)
Descriptors: MW 425.54, ALogP 3.41, HBA 7, HBD 1, PSA 54.15, QED 0.53
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIKey: DGQFZOINLKCRJH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.56, ALogP 4.8, HBA 4, HBD 1, PSA 63.57, QED 0.48
Compound (SMILES): CCN(CC)CCCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: GQCMMHAQRVWTOI-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 415.44, ALogP 3.39, HBA 8, HBD 4, PSA 123.6, QED 0.41
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(F)ccc32)N1
InChIKey: GUOCHKDKIYBOCX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): O=C(Cn1c(=O)c2ccc(C3CC3)nc2n2ncc(C3CC3)c12)Nc1ccc(F)cn1
InChIKey: JBXNYPOEZQWTJX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.43, ALogP 2.97, HBA 7, HBD 1, PSA 94.18, QED 0.54
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1cccnc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: OAAPKCIWCGKIRV-CTVDDJEBSA-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 = 15.67 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.48, ALogP 4.14, HBA 9, HBD 2, PSA 122.83, QED 0.28
Compound (SMILES): Cc1ncc(/C=C/c2ccc(N3CCN(C)CC3)cc2)c2c1OC(C)(C)OC2
InChIKey: AZWPXJXRSYUTKT-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 3.96, HBA 5, HBD 0, PSA 37.83, QED 0.81
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CCc3ccccc3)C2=O)c1I
InChIKey: SYEIDCXSQUSSTJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.3, ALogP 2.41, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: XPIWBSHKZNWOGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.95, ALogP 4.94, HBA 9, HBD 1, PSA 124.12, QED 0.37
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1C[C@@H]2CC[C@H]1C2.[Na+]
InChIKey: WQAUTAGBZMLWLE-LYKJBEOTSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.46, ALogP 5.98, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: JMTMKDYFYPOURD-ZYMOGRSISA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.55, ALogP 3.37, HBA 7, HBD 2, PSA 105.04, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCNC(=O)Nc1ccc2ccccc2c1
InChIKey: DKCXMVMALUHEGO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.65, ALogP 3.83, HBA 9, HBD 5, PSA 170.22, QED 0.15
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1C
InChIKey: LQLBTQHYKWIILX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.46, ALogP 5.42, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCOC2)s1
InChIKey: KJTAWKCMNULOOS-NSHDSACASA-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 447.9, ALogP 3.39, HBA 9, HBD 1, PSA 108.35, QED 0.57
Compound (SMILES): CCCCCCCN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: PCDPSADDIIHSAV-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 = 1193.99 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.39, ALogP 3.08, HBA 3, HBD 1, PSA 63.4, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIKey: ZSKQWKHUYNQALT-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 505.56, ALogP 4.85, HBA 4, HBD 2, PSA 49.52, QED 0.31
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(OCC#N)c2)s1
InChIKey: QXBHZTFKXXATHK-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 381.42, ALogP 3.07, HBA 8, HBD 1, PSA 110.02, QED 0.7
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1cccc(F)c1Cl)N2
InChIKey: NWBJIRDKGJBVFG-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.83, ALogP 3.7, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): O=C(CCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: DSMJDMVIEKFZNH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 664.5, ALogP 5.02, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(N)=O)c1ccccc1
InChIKey: MELWUIOZDXGTQK-SNPRPXQTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.4, ALogP 0.66, HBA 4, HBD 2, PSA 116.29, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(OC)cc3OC)n2)cc1
InChIKey: CIRWWRSMLZIOQC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.41, ALogP 4.5, HBA 5, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CC(CN(C(=O)C1CC1)c1ccccn1)N1CCC(c2ccccc2)CC1
InChIKey: VPSYQRGIQGWXEX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.51, ALogP 4.09, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: QQUSFNCCWKCJQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475, ALogP 3.72, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): O=C(NO)c1nc(-c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)no1
InChIKey: ABXYGQJUDKEEGM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.29, ALogP 3.45, HBA 6, HBD 2, PSA 97.48, QED 0.52
Compound (SMILES): C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C=C3[C@@H]4[C@@H](O)C[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]21O)C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4O[C@@]5(CCC(C)(C)O5)[C@@H](C)[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7
InChIKey: ORQGJGXNWBQQPK-SLEPEMCHSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 899.22, ALogP 6.4, HBA 11, HBD 5, PSA 163.85, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(N3CCC3)nc2)CC1
InChIKey: SEYFEKNFRUZSHR-HWKANZROSA-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.44, ALogP 2.01, HBA 7, HBD 0, PSA 88.1, QED 0.65
Compound (SMILES): COC(=O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: OWNFNKWABDDERF-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.4, ALogP 0.08, HBA 10, HBD 1, PSA 109.38, QED 0.6
Compound (SMILES): CC(N)COc1cc(F)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: QEQSXUNICLDJFE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.54, ALogP 2, HBA 8, HBD 3, PSA 128.04, QED 0.45
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCCCC3)o2)C1
InChIKey: PFENPHISKTURDX-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 567.63, ALogP 4.15, HBA 8, HBD 1, PSA 113.15, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCOC)c23)c1
InChIKey: PTHFBMBEROJQSZ-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.47, ALogP 4.74, HBA 6, HBD 2, PSA 89.28, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCC(F)(F)CC2)[C@@H](O)[C@H]1O
InChIKey: NVOCCNITLYDGTN-UPDMOLIWSA-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 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.36, ALogP 2.46, HBA 8, HBD 3, PSA 109.66, QED 0.41
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc3cnccc3c2)c1
InChIKey: MCWMBVHICFAMJW-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: JVTNTCYRWHASTQ-IYPUAYAFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor assessed as inhibition constant
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.69, ALogP 3.23, HBA 7, HBD 1, PSA 76.98, QED 0.63
Compound (SMILES): Cc1nn2cc1CN(C)N1CCC(O)(CCNC(=O)c3nn(C)c4ccc(cc34)Nc3nccc-2n3)CC1
InChIKey: VECWYUYACRLPAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 516.61, ALogP 1.91, HBA 11, HBD 3, PSA 129.26, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: OAAQMANTUMMVGF-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.3, ALogP 5.52, HBA 7, HBD 0, PSA 91.15, QED 0.25
Compound (SMILES): Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(Cl)s3)CC2)o1
InChIKey: ODSVHQSLTOGPIF-KGLIPLIRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His tagged AEP using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.96, ALogP 1.53, HBA 7, HBD 2, PSA 131.42, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CC[C@H](N)C4)c23)c1
InChIKey: ANIAMVCTFTXWML-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 338.8, ALogP 2.69, HBA 5, HBD 2, PSA 94.62, QED 0.75
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(C(F)(F)F)c2)n1
InChIKey: UAOMGOXDBIEVQB-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.56, ALogP 4.14, HBA 8, HBD 2, PSA 136.06, QED 0.38
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: VOMDKRFMVUYOOQ-VBKFSLOCSA-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 325.41, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUPHYBXQUOQKRE-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)NCC(F)(F)F)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: CHZADCVQVRFTIP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.51, ALogP 4.52, HBA 6, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(C3CC3)cc(C#N)cc2c1NCc1ccc(OC)nc1
InChIKey: AYBAMOUNSSBPJZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.45, ALogP 4.18, HBA 7, HBD 1, PSA 97.13, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCc3ccccc3)cc1)n2CCC(C)C
InChIKey: YEDMNOZIAFUYSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.68, ALogP 6.44, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2CS(=O)(=O)C2)cc1NC(=O)c1csc2ccccc12
InChIKey: KKZZZDIVUDLYJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 4.13, HBA 7, HBD 3, PSA 117.26, QED 0.36
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1C1CCCCC1
InChIKey: BVARPHUXDCRCTR-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.39, ALogP 3.69, HBA 6, HBD 3, PSA 95.58, QED 0.61
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)[C@@H]2C[C@]23CCc2ccccc23)cc1
InChIKey: BZBIILIUOKPSAN-FUDKSRODSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.47, ALogP 3.79, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cc(-c3cccnc3)c12
InChIKey: REGCLKJEMDAIPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.68, ALogP 4.59, HBA 9, HBD 3, PSA 128.37, QED 0.25
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc(Oc2ccccc2)cc1)c1cncc(C(F)(F)F)c1
InChIKey: KCAGQCZABBFGBY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.45, ALogP 5.25, HBA 7, HBD 2, PSA 106.1, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: XRDWYFNRQIGXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(F)c2)c1
InChIKey: NZJGPNDIGAOIGY-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 267.69, ALogP 2.73, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): Brc1cccc(COc2ccc(CNCc3ccccc3)cc2)c1
InChIKey: SYCHTNPFMSIWES-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): C[C@@H](NC[C@H]1C[C@H](c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: PJSJBTCQMDUVQU-SWGPMWEKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.54, ALogP 6.17, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): CN(C)CCc1n[nH]c2ccc(O)cc12
InChIKey: HPXSSTRGWNQATI-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 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.26, ALogP 1.37, HBA 3, HBD 2, PSA 52.15, QED 0.8
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(-c5cccc([N+](=O)[O-])c5)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: ZHXQITXLINSPOC-HCECGWEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 666.6, ALogP 3.45, HBA 13, HBD 2, PSA 201.57, QED 0.18
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCCCC3)cc(=O)c2c1
InChIKey: AMPHAZIYGFLWJC-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: PI3K-Alpha kinase (PIK3CA) activity, wild-type and H1047R mutant and determining IC50 values for inhibitors: Recombinant, catalytically active human full length PIK3KA Wild-type and H1047R mutant were purchased as 1:1 complex of N-terminal 6×his tagged p110<(catalytic) and untagged p85<(regulatory subunit) from EMD Millipore Sigma (cat. no. 14-602M and 14-792M, respectively). The enzyme stocks were diluted to 5× stocks in buffer (20 mM HEPES pH 7.4, 100 mM NaCl, 0.5 mM EGTA, 0.01% triton-x-100) just before use. PIP2diC8 (Avanti Polar Lipids Inc., cat. no. 850185) or phosphoinositol-4,5-bisphosphate with phosphoserine (PIP2:PS) membrane (Thermo Fisher Scientific, cat. no. PV5100) was used as lipid substrates. PIP2diC8 lyophilized powder and PIP2:PS (1:19) membrane stock (1 mM in PIP2) were separately dissolved in milliQ water to a concentration of 250 uM and stored in −20° C. 10 mM stocks of compounds were serially diluted (3×) in neat DMSO and stored in a dessicator at room temperature. 5× compound stocks in 25% DMSO were prepared fresh from neat DMSO stocks. Wild-type (WT) and H1047R mutant protein, along with buffer components (except ATP), were incubated with or without compound at 27° C. for 1h. After incubation, the reaction was initiated by the addition of 5 uL of 125 uM ATP. A typical assay mixture (25 uL) comprised 40 mM HEPES buffer, pH 7.4, 25 mM MgCl2, 0.01% v/v triton-X-100, 5% v/v DMSO, 20 mM NaCl, 1-5 nM wt or H1047R, 25 uM ATP, and 50 uM PTP2diC8 or PTP2 in membrane. The reaction was allowed to proceed until about 1000 conversion (2.5 uM ADP) after which time, 10 uL of reaction mixture was quenched with 25 uL of transcreener reagent (Transcreener ADP2 FI assay kit, BellBrook labs, Cat. No. 3013). The contents were incubated at rt for 1h and fluorescence was measured using a plate reader (Paradigm, Molecular Devices). The same assay was also run at pH 6.0 or 6.4 using MOPS buffer (Fisher BioReagents, CAS 1132-61-2). A calibration curve was generated under identical buffer conditions with varying ADP amounts. Using that, the observed fluorescence was converted to uM ADP.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.48, ALogP 4.96, HBA 5, HBD 2, PSA 82.78, QED 0.62
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccnc3ncnn23)s1
InChIKey: MKVZZROFJTWMNV-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 368.38, ALogP 1.61, HBA 10, HBD 1, PSA 120.08, QED 0.58