lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nn([C@H](C)c2nnc(-c3ccc(C(F)(F)F)nc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: NUVBIQGMBJHHSC-SECBINFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.36, ALogP 6.21, HBA 9, HBD 0, PSA 91.11, QED 0.25
Compound (SMILES): CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PZVKQTOXBJQBOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.34, ALogP 5.44, HBA 6, HBD 3, PSA 74.76, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BZGLZGKCJCBZNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 14170 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.46, ALogP 3.04, HBA 8, HBD 2, PSA 122.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2CC2OC(=O)c3ccccc32)c1
InChIKey: QCDSJKCWZVROIA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.4, ALogP 3.23, HBA 7, HBD 2, PSA 89.37, QED 0.54
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): COCc1csc(Nc2ccc(C)c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)c2)n1
InChIKey: XKOXDCUWQSWESM-AJQTZOPKSA-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 assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 666.87, ALogP 5.4, HBA 9, HBD 3, PSA 130.09, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: ASDSYHJRYUYNCP-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 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.29, ALogP 1.88, HBA 5, HBD 3, PSA 104.19, QED 0.48
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C(=O)N(C)C)c2)s1
InChIKey: CAKINJCKWARUIO-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 397.46, ALogP 2.87, HBA 7, HBD 1, PSA 97.31, QED 0.71
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2ccnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)N6CCOCC6)c5)c4C)nc23)C1
InChIKey: MNUONHZJRPCMFI-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 4655 nM (pChEMBL 5.329999923706055)
Descriptors: MW 577.71, ALogP 3.34, HBA 8, HBD 2, PSA 125.45, QED 0.35
Compound (SMILES): CNc1cc(Nc2cccn(-c3cccnc3C)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: KTRPCAQKULFJCG-LPHOPBHVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 474.53, ALogP 2.28, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(C4CCCC4)CC3)cc21
InChIKey: QZSPWPQCPSCQDJ-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 447.62, ALogP 5.4, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c1)c1ccccc1
InChIKey: BYSNJAOABDTNBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.84, ALogP 5.65, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CCCC1Cc1ccccn1
InChIKey: ATHNOUFPVVFGSC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.55, ALogP 2.65, HBA 9, HBD 1, PSA 110.31, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc12
InChIKey: IYLYOBRGUWZGCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of pacific electric ray AChE incubated for 15 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.62, ALogP 5.86, HBA 5, HBD 2, PSA 80.32, QED 0.21
Compound (SMILES): COCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: FFXOSIMNUOCBBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.51, ALogP 4.12, HBA 6, HBD 1, PSA 63.17, QED 0.46
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: OKNHSXIGHFKIMY-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.54, ALogP 4.48, HBA 4, HBD 2, PSA 59.59, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)cc1C
InChIKey: GWTCLXGCGAZXTN-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.5, ALogP 3.35, HBA 8, HBD 2, PSA 123.42, QED 0.51
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)c1ccccc1
InChIKey: AUIXWOBXCJAVMA-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 396.42, ALogP 4.53, HBA 5, HBD 2, PSA 99.42, QED 0.31
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CCCC1
InChIKey: KCWFCICGHVBXPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 417.89, ALogP 4.4, HBA 5, HBD 1, PSA 92.55, QED 0.45
Compound (SMILES): Fc1cccc(Cn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: IJTVTLRAYTVQES-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.48, ALogP 3.62, HBA 8, HBD 2, PSA 96.78, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MUIPUZGZIMUAEB-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3422.93
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)C5CC5)CC4)nn23)cc1OC
InChIKey: RJKWYHWRJDFHCD-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.48, ALogP 2.11, HBA 7, HBD 0, PSA 89.27, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-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 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1CCc1ccccc1
InChIKey: IOHPVZBSOKLVMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.17, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: JAMNTSJPZFKITJ-XPIIVLSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.67, ALogP 3.09, HBA 5, HBD 3, PSA 85.91, QED 0.42
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cc(F)cnc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: MEDOMRBYDQWTLZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.32, ALogP 4.77, HBA 9, HBD 0, PSA 91.11, QED 0.35
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4nccnc4c3)c2)cc1
InChIKey: DSRXUFIIOXECOU-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.47, ALogP 4.63, HBA 4, HBD 2, PSA 92.18, QED 0.44
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCc4ccccc4C3)cc12
InChIKey: CCZLOQIZHKGQKK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.33, ALogP 2.49, HBA 3, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)NC1CCC1
InChIKey: QDUVWAKXONOMDD-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.49, ALogP 2.19, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
InChIKey: PYIWICVOQQVJPA-OIPGFMIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.54, ALogP 2.63, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): N#CC(C#N)=C/C=C/c1cccc2c1ccn2Cc1ccccc1
InChIKey: BABOZPFZHGSHOB-RUDMXATFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: DMEIRBHRWYZVPF-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.29, ALogP 3.98, HBA 3, HBD 1, PSA 80.44, QED 0.67
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-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 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(CNc3cnc4[nH]cc(-c5cccnc5)c4c3)cc2)CC1
InChIKey: YPFKCHMWLAKOGP-UHFFFAOYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.51, ALogP 3.99, HBA 5, HBD 2, PSA 60.08, QED 0.53
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cn(CC(=O)O)nn2)c1
InChIKey: KJXQQLBVHDCMGM-IRLDBZIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 508.51, ALogP 1.38, HBA 8, HBD 3, PSA 159.23, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCN3CCOCC3)n2)cc1OC
InChIKey: FZOJYNMVMKRVRR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 362.39, ALogP 0.82, HBA 8, HBD 1, PSA 98.95, QED 0.77
Compound (SMILES): c1ccc(-n2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1
InChIKey: JOFWAAMHVBTDEX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 78.85 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.45, ALogP 4.94, HBA 7, HBD 1, PSA 73.18, QED 0.44
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ROCSQNCAJXSRKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.49, ALogP 4.3, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC(C)(O)C2)s1
InChIKey: BDOKXXGMFCWEBY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.51, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: OSLIUOYJKBRIDJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 444.54, ALogP 4.04, HBA 6, HBD 2, PSA 88.64, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccc(Cl)cc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: RYZPJCSOVMQTJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 487.87, ALogP 5.39, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2cccc(OC(F)(F)F)c2)n(C)c1=O
InChIKey: LTANVSLSVMJGMO-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 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.36, ALogP 0.78, HBA 9, HBD 2, PSA 103.31, QED 0.62
Compound (SMILES): C=C=CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: AHBCGPIPEAXBHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.5, ALogP 3.08, HBA 5, HBD 3, PSA 113.76, QED 0.37
Compound (SMILES): O=C(NCc1cn2cc(CNCCOC(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WPVRLNMGARDIIZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 460.42, ALogP 1.9, HBA 8, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Nc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: MSYJKSPOURPSMO-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.6, ALogP 2.52, HBA 9, HBD 4, PSA 143.67, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: BDIVBXPMMCJMJP-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 556.68, ALogP 3.08, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(OC)cc2)[nH]c2ccc(OC)cc12
InChIKey: GHGAFRAJAIPUTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 384.43, ALogP 3.17, HBA 5, HBD 3, PSA 92.81, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3occc3c2)CC1
InChIKey: DLOBCMRGUULDBL-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.31, ALogP 4.19, HBA 3, HBD 0, PSA 53.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LVFYMVKBTKIJER-UWAKFGFKSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1913.15
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccc1)c1nnc(C)n1-2
InChIKey: RGNILOZPZGAEOE-NRFANRHFSA-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 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.03, ALogP 5.51, HBA 6, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC(C)C)c(C#N)c3)c(Cl)c2)nc1
InChIKey: JTZPMYNTXVPCKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 530.48, ALogP 6.1, HBA 5, HBD 1, PSA 99.92, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)C2CCNCC2)CC1
InChIKey: QZLGCHDFSOEBRA-ZZXKWVIFSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.32, ALogP 2.13, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: FFYUHWRNJYGBGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 489.43, ALogP 3.66, HBA 6, HBD 3, PSA 101.18, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccc3c(c2)nnn3-c2c(C)noc2C)cc1.O=C[O-]
InChIKey: NYPWGMIDNFILTH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.44, ALogP 1.78, HBA 7, HBD 2, PSA 101.75, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: NTPLKOKCXBZEAW-SFHVURJKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.57, ALogP 5.43, HBA 6, HBD 2, PSA 93.25, QED 0.31
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1cccc(Cl)c1
InChIKey: MATKGZSLMVEINL-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: WFUACDUIDJYBNP-UHFFFAOYSA-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 393.37, ALogP 2.91, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): Cc1ccc2c(C(=O)N(C)C)cc(S(=O)(=O)Nc3cccc(N(CCNC(=O)c4cccc(C)c4)C(=O)C(F)(F)F)c3)c-2cc1
InChIKey: UVDNOFNQMDRRHZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.68, ALogP 5.24, HBA 5, HBD 2, PSA 115.89, QED 0.26
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: DGAACRJYBFPKCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9306 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): O=C(O)CC(c1ccc(-c2ccccc2)cc1)C1CC1
InChIKey: AJFXKLJIESDQFJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.34, ALogP 4.32, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C(=O)COC)CC4)cc3OC)nc1-2
InChIKey: HHUGOZPGHMQPAB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 759.91, ALogP 3.67, HBA 14, HBD 2, PSA 159.36, QED 0.13
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NCCNc4ccccc4)cc3)CC2)s1
InChIKey: HIPNYPHZMUFRPU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.71, ALogP 3.88, HBA 8, HBD 3, PSA 102.49, QED 0.24
Compound (SMILES): Fc1cccnc1OCc1cn(C2CCC(Cl)C(OC(F)F)C2)nn1
InChIKey: UZCFNRZJDCERJZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.77, ALogP 3.33, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: XJPCHRXNVLOIRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 593.65, ALogP 2.72, HBA 12, HBD 1, PSA 141.66, QED 0.26
Compound (SMILES): CC(C)n1ncc2c(C(=O)NCc3cn(Cc4ccccc4)nn3)cc(-c3ccc4ccccc4c3)nc21
InChIKey: ZHOLAXXRRHAAFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 7697 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.59, ALogP 5.4, HBA 7, HBD 1, PSA 90.52, QED 0.32
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)COC3=O)ncc1C(F)(F)F
InChIKey: DXSQMTBEAIOLFP-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 = 129.05 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.33, ALogP 2.67, HBA 7, HBD 3, PSA 102.16, QED 0.53
Compound (SMILES): COC(=O)CCN1CCC[C@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIKey: VFGMHRDJMDUDJS-HNNXBMFYSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.92, ALogP 4, HBA 8, HBD 2, PSA 100.72, QED 0.55
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(-c4ccccc4O)cc(c23)C1=O
InChIKey: WRVDQMNZVLJPBA-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 605.56, ALogP 3.54, HBA 11, HBD 3, PSA 169.43, QED 0.29
Compound (SMILES): N#Cc1ccc(N(CCSc2cccc(O)c2)n2cnnc2)cc1
InChIKey: ZFVUWGGXWLUCJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.3097 nM (pChEMBL 9.510000228881836)
Descriptors: MW 337.41, ALogP 2.92, HBA 7, HBD 1, PSA 77.97, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3Cl)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: AMVMXLIBLPXQTO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.89, ALogP 5.57, HBA 5, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): Oc1ccc(-c2c3ccccc3cc3ccccc23)cc1O
InChIKey: RYJVRDHINYCADN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.33, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): O=S(=O)(NCC1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: CMPFHSHJYQRUGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins in pesence of acetylthiocholine iodide
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.58, ALogP 4.54, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): O=C(NCc1cn2cc(Nc3cccnc3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: YTDHTLYFOUJMIK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.42, ALogP 3.28, HBA 6, HBD 3, PSA 100, QED 0.43
Compound (SMILES): C[n+]1cccnc1Br
InChIKey: DPKKJSJVHMIUKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CC(=O)O)C3)cc1C#N
InChIKey: SZUNCNWKZRLZLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.51, ALogP 2.7, HBA 6, HBD 1, PSA 116.93, QED 0.67
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2cc3c(c4c2C=CCO4)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc1O
InChIKey: GEOMYVWLNBJOIW-MGWHEABOSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.65, ALogP 6.67, HBA 5, HBD 3, PSA 79.15, QED 0.32
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3cccc(C)c3[nH]2)c1
InChIKey: DBTNBIRGLFNUHZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.41, ALogP 2.76, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QIXSZJBLXBZNCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.01, ALogP 3.48, HBA 4, HBD 2, PSA 129.58, QED 0.39
Compound (SMILES): COc1ccc(Nc2cn[nH]c2)nc1-c1cccc(OC(F)F)c1
InChIKey: SJISPGUDWVZKCK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.31, ALogP 3.83, HBA 5, HBD 2, PSA 72.06, QED 0.72
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1CCCCc1ccccc1
InChIKey: JCIPGTWUVSYEMZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.44, ALogP 4.63, HBA 3, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: GSWPOGGCGJSMCU-ZZRDQGDZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1799.19
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3cccc([N+](=O)[O-])c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: JZTNSLDUIWUGNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 36465 nM (pChEMBL 4.440000057220459)
Descriptors: MW 514.58, ALogP 4.79, HBA 8, HBD 1, PSA 110.74, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1
InChIKey: QPZHGMBTAVDCID-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.55, ALogP 3.67, HBA 6, HBD 2, PSA 107.08, QED 0.49
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(O)CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GBJVXVNFSVRWGZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 13.89 nM (pChEMBL 7.860000133514404)
Descriptors: MW 432.48, ALogP 1.28, HBA 8, HBD 3, PSA 113.03, QED 0.41
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)s1
InChIKey: GDPDBHBECVFQDB-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.34, ALogP 4.21, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OCC1(O)CC1
InChIKey: KLYBBWWWOXXRGS-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.56, ALogP 2.09, HBA 9, HBD 2, PSA 136.25, QED 0.39
Compound (SMILES): O=C(NCCCn1ccc2cnc(Nc3cccc(CN4CCOCC4)c3)nc21)C1CCC1
InChIKey: TWPYVVZZLDOPKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.57, ALogP 3.31, HBA 7, HBD 2, PSA 84.31, QED 0.49
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1
InChIKey: GHVMFJFQOFUHRW-DISPHTKASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.65, HBA 4, HBD 3, PSA 78.51, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3cc(C)ccc32)cc1OC
InChIKey: CYDOAKHFNMICSA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.54, ALogP 4.49, HBA 7, HBD 1, PSA 74.49, QED 0.43