lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-PKOFMYQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: GAADDYNUEBXRSV-YOUOKGKTSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1642.9
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccccc2F)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: POASQMAPVBXWBF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO (unknown origin)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 425.96, ALogP 6.34, HBA 3, HBD 1, PSA 43.09, QED 0.39
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3cc(OCCN)ccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: QBFHXUOKMJSRDB-BVSLBCMMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.62, ALogP 2.97, HBA 6, HBD 3, PSA 126.75, QED 0.48
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=N)=O)c2n1
InChIKey: GCQIIOXRZVOSIZ-TXCSDCKISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.59, ALogP 3.33, HBA 10, HBD 2, PSA 109.02, QED 0.48
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: YUQKNZJQFUMMII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 722.63, ALogP 5.37, HBA 11, HBD 2, PSA 128.71, QED 0.23
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: URXHCVRBRCIDSV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.36, ALogP 2.28, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@@H]4O)c23)ccc1N(C)CCN(C)C
InChIKey: LXNNWXIWNJJJNZ-DHLKQENFSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.67, ALogP 5, HBA 8, HBD 3, PSA 106.76, QED 0.24
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(-c4ccccc4[N+](=O)[O-])cc(c23)C1=O
InChIKey: QZPHIHKMYPDAFQ-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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 634.55, ALogP 3.74, HBA 12, HBD 2, PSA 192.34, QED 0.19
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: YOSYHCQGAMQBMM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid mediated TTR V30M mutant aggregation (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by acetic buffer addition at pH 4.7 and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 534.09, ALogP 4.85, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F
InChIKey: QJBLXXGBHONKNO-BYFHAYTHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV protease
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1155.1
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cccc(C(=O)NO)c3)c12
InChIKey: GIBJIVDOWFPRNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 458.48, ALogP 4.56, HBA 8, HBD 4, PSA 138.19, QED 0.22
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIKey: AUJBGSNSNJNRCR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.19, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(Nc1cnc(Cl)cc1F)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: AIOBUYCREFUQRA-ISVAXAHUSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.76, ALogP 3.7, HBA 3, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): Nc1ccc2ccc(OCCOCCn3cc(COc4ccc5ccc(N)nc5c4)nn3)cc2n1
InChIKey: XAQFKFWNERULTN-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)o1
InChIKey: LHSVUAGZCIQFIE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin)
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.4, ALogP 3.94, HBA 7, HBD 1, PSA 103.16, QED 0.5
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3nc4ccc(F)cc4s3)CC2)cc1
InChIKey: BBNQCSRNZQOXJR-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.59, ALogP 5.57, HBA 5, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)c(F)cc34)cccc2n1
InChIKey: QNCBMJPCMLNKSF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.43, ALogP 3.56, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1C(F)(F)F
InChIKey: QFMKRHIESXDPKZ-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 635.05, ALogP 4.23, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: LSEKRQRKIUOWCY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.45, ALogP 2.83, HBA 8, HBD 1, PSA 97.96, QED 0.57
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(OC(F)(F)F)cc1
InChIKey: ZALPSDIURWBLFX-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.38, ALogP 4.61, HBA 5, HBD 2, PSA 104.22, QED 0.39
Compound (SMILES): COc1cc(C)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cn1
InChIKey: UECIFMSWKASKIJ-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 371.42, ALogP 2.88, HBA 8, HBD 1, PSA 99.12, QED 0.74
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(S(C)(=O)=O)c3)c(=O)c2)nc(N)n1
InChIKey: DQCMXFKZLJSSBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 131.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.54, ALogP 3.19, HBA 8, HBD 1, PSA 131.73, QED 0.47
Compound (SMILES): O=C(CCC1Cc2ccccc2N1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: ZJXSAOHFTWQOQJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.232 nM (pChEMBL 9.630000114440918)
Descriptors: MW 567.49, ALogP 3.79, HBA 7, HBD 1, PSA 98.32, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIKey: UMIRCRQPUZMVFA-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.79, ALogP 5.36, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: NIBXWPVTUDWSAY-FIXSFTCYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 598.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.69, ALogP 2.63, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CCCCc1ccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: VRVJPRSVZQAADA-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.55, ALogP 2.01, HBA 10, HBD 4, PSA 153.34, QED 0.31
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3cncnc3)cc2O1
InChIKey: HPCQSPXGNBMFMG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 428.45, ALogP 3.74, HBA 8, HBD 2, PSA 129.05, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BEBVXWFAVFYMJC-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 597.61, ALogP 2.47, HBA 12, HBD 1, PSA 141.66, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(CCO)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: FULRLUZBOZERKQ-OAQYLSRUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 597.65, ALogP 2.82, HBA 10, HBD 2, PSA 107.06, QED 0.32
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(CC1CC1)C2=O
InChIKey: NBOWVAHSFAXGLP-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.45, ALogP 2.37, HBA 6, HBD 1, PSA 87.24, QED 0.74
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: RRTJHGNWOWOJFW-REZHQCRGSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.31, ALogP 3.31, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cccc([N+](=O)[O-])c4)ccc3[nH]1)CC2
InChIKey: ARYLBKXLNMZKOK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.49, ALogP 4.96, HBA 5, HBD 1, PSA 97.7, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(F)c1
InChIKey: WWIQGXWBRVAKRS-KAGYGMCKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 541.65, ALogP 2.67, HBA 7, HBD 3, PSA 135.42, QED 0.49
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccccc1
InChIKey: WGWGNYUXRINEST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.4, ALogP 4.32, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: GVXRNIIJAMOYOA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.43, ALogP 5.11, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2nccs2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: AJVSWIMPUDYPJA-CYMLNUMWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.9, ALogP -0.69, HBA 13, HBD 5, PSA 216.03, QED 0.14
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: FOTJPEPDXXOTQF-JEFWXSHNSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 291.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 781.38, ALogP 5.73, HBA 10, HBD 2, PSA 141.89, QED 0.15
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1cc(Cl)ccc1Cl)N2
InChIKey: LUUKLALVSBIUGJ-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.28, ALogP 4.21, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccc(Cl)cc1Cl
InChIKey: AGTCVUBZQLEMNB-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 518.35, ALogP 4.34, HBA 7, HBD 4, PSA 127.53, QED 0.3
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): O=C(NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1)c1ccccc1
InChIKey: BIGFQQSNBAWZOC-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.54, ALogP 5.21, HBA 4, HBD 1, PSA 58.12, QED 0.47
Compound (SMILES): c1ccc2c(C3CCCNC3)n[nH]c2c1
InChIKey: CODSMCOUHVHHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): N[S+]([O-])(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2cc(CO)oc12
InChIKey: VOQNLOKOXLIDHA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production incubated overnight by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.48, ALogP 2.33, HBA 6, HBD 3, PSA 141.21, QED 0.56
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](N)[C@@H](C)O)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](C)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: DSAPLZZRIOOUOA-KXXJSBBQSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 3367.85
Compound (SMILES): CNc1ccc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)c1.O=C[O-]
InChIKey: GTOQWIYBTKIMMT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)c1
InChIKey: VWSTVNUXXPAXMK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.38, ALogP 3.65, HBA 3, HBD 2, PSA 49.82, QED 0.73
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1C
InChIKey: QJVXFDORJYYPAW-LTKMBJGESA-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 = 258.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): Nc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: AODWZWRLYKUNDN-DYESRHJHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.61, ALogP 5.45, HBA 5, HBD 2, PSA 58.36, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(OC(C)(C)C)cc4)ccc3[nH]1)CC2
InChIKey: VCMWRDBCTXVZPZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 484.6, ALogP 6.23, HBA 4, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): CC(=O)n1ccc2c(Cl)c(Cl)ccc21
InChIKey: OCQUCVSMFLGVMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 228.08, ALogP 3.61, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC3CCCCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: QZRDGGMIPIKLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.54, ALogP 4.25, HBA 5, HBD 1, PSA 40.63, QED 0.84
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NO
InChIKey: KMCIJSWCZDYRPY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 4.92, HBA 6, HBD 2, PSA 80.26, QED 0.37
Compound (SMILES): CCNc1nc(N)nc2nc(-c3ccccc3)ccc12
InChIKey: VMMMMYGRYBXOOP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.32, ALogP 2.71, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(SCCOCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: LKYLUJQHBPCTBR-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.25, ALogP 0.5, HBA 5, HBD 4, PSA 128.3, QED 0.35
Compound (SMILES): CC1(N)CCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1
InChIKey: XETBCFSFVAVHSU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.93, ALogP 3.12, HBA 8, HBD 2, PSA 106.84, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/n2ncn(C)c2=O)cc1
InChIKey: OWDIMLNFKABHTN-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 50040 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.32, ALogP 0.79, HBA 6, HBD 0, PSA 73.96, QED 0.83
Compound (SMILES): CNCCN(C)Cc1ccncc1-c1ccc(NS(=O)(=O)C2CC2)cc1
InChIKey: LJKAZSBYFYGBEE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 3094 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1S(=O)(=O)C(F)(F)F)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: LVXHVTQEPILXSG-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 611.38, ALogP 5.82, HBA 6, HBD 2, PSA 122.4, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC[N+](C)(C)C.[I-]
InChIKey: GJCMOZYBUXHHIC-YCBFMBTMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.72, ALogP 4.41, HBA 5, HBD 3, PSA 105.76, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cccnc23)cn1
InChIKey: SWSAZADVFJSUHY-SJORKVTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 386.46, ALogP 3.55, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(c2ccccn2)C1
InChIKey: FXAXMDGEXGUYBN-HHHXNRCGSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human CGTH-W-1 cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.56, ALogP 3.65, HBA 9, HBD 2, PSA 124.66, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: IDPMEQMBDQUCKT-NDKUEENFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 615.5, ALogP 4.56, HBA 9, HBD 3, PSA 105.32, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3[nH]2)cn1
InChIKey: WQGZICOUKUKAST-WNCULLNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 582.68, ALogP 3.03, HBA 8, HBD 5, PSA 165.08, QED 0.16
Compound (SMILES): C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4C[C@@H](O)[C@@H]4C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: MLGBJLHOOPBXPX-DGCWBMGLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 641.55, ALogP 4.57, HBA 9, HBD 3, PSA 129.03, QED 0.24
Compound (SMILES): CN1CCN(c2cccc(C(=O)CC(=O)c3ccncc3)c2)CC1
InChIKey: KLTKMDQRTMSKQQ-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.4, ALogP 2.29, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CCOc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n2)ccc1N1CCOCC1
InChIKey: RGXQIEGJYDCQEV-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 614.73, ALogP 4.99, HBA 10, HBD 3, PSA 137.6, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: BDVSIUHKJWLZJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 550.47, ALogP 3.03, HBA 6, HBD 2, PSA 127.39, QED 0.47
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: MCNWRSIRXQATOS-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.55, ALogP 3.33, HBA 4, HBD 2, PSA 83.66, QED 0.77
Compound (SMILES): COc1ccccc1OC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: FEJVHUPQEJVZSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 4.15, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): CC(C)[C@@H](C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: UYBAWWBSLCMPMV-CJNGLKHVSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.47, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1C
InChIKey: DFHLLGPHCXLSMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 681.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.55, ALogP 3.63, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIKey: ZHYYRUGADOQDEY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 620.94, ALogP 5.66, HBA 5, HBD 1, PSA 81.16, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3cccc(F)c3)cc2c1
InChIKey: LQTVXZQDKGBSCL-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 4906 nM (pChEMBL 5.309999942779541)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3cccc(C(=O)NCCN4CCCCC4)c3)CC2)s1
InChIKey: BLSCMXGKXGTCJF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.73, ALogP 3.26, HBA 8, HBD 2, PSA 93.7, QED 0.4
Compound (SMILES): O=c1[nH]c2sc3c(c2c(=O)n1O)CCNC3
InChIKey: PDKLZVUGQLFTMP-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 239.26, ALogP -0.37, HBA 6, HBD 3, PSA 87.12, QED 0.55
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N1Cc2cc(Cl)ccc2C1=O
InChIKey: KBDUPMWBMPLCMW-ZANVPECISA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.79, ALogP 1.91, HBA 3, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: NNTCJFZHNHXBGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.48, ALogP 4.51, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): CN(C)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(=O)O)c4)nc32)cc1
InChIKey: IXFZJPXCAAKJCN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 1.64, HBA 7, HBD 3, PSA 147.2, QED 0.45
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4cc(CNc5ccccc5)[nH]c4c3)ccc21
InChIKey: ZEIXAYRBPFVYDF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 4.92, HBA 4, HBD 3, PSA 74.74, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: WTQFRNPZZFQLLL-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 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.98, ALogP 3.6, HBA 6, HBD 3, PSA 132, QED 0.36
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5cccc6[nH]ncc56)nn4)cn3c2)CCCCC1
InChIKey: UZKOCSFLBNPUDW-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 = 8.837 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.55, ALogP 3.3, HBA 8, HBD 3, PSA 108.95, QED 0.35
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FXQJHNAVAJWPNX-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 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.33, ALogP 4.34, HBA 7, HBD 2, PSA 111.86, QED 0.43
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)Oc1ccccc1
InChIKey: BVYSAJGDEWBUHX-VSCLHSHSSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.65, ALogP 6.16, HBA 8, HBD 3, PSA 135.4, QED 0.1
Compound (SMILES): CCC(=O)NC1CCCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)C1
InChIKey: VANJMDOVXJACED-JJKBQAIRSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.6, ALogP 4.27, HBA 7, HBD 2, PSA 99.69, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nccs1
InChIKey: WNWVLIMNIRKJPW-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 303.39, ALogP 2.54, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: WIFPAZVPCCTHDD-ZPHPHTNESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.4, ALogP 4.1, HBA 6, HBD 3, PSA 102.9, QED 0.53
Compound (SMILES): Cc1ccc(NCCCSC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: RTSVPQGEMHVGDV-NZQKXSOJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.72, ALogP 6.52, HBA 5, HBD 1, PSA 32.34, QED 0.32
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NCc3ccccc3)c12
InChIKey: JLENYULJLGUFQN-WVSUBDOOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of human sigma 2 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.4, ALogP 0.64, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): Cc1cccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc3n(C[C@H]3CCCO3)c2=O)c1
InChIKey: LYUFBSXWWYDZIN-AREMUKBSSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 524.67, ALogP 4.75, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C3CCC3)C2)c(=O)cc1-c1cccc(Cl)c1
InChIKey: RDHNDJOVTJKEOL-LJQANCHMSA-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 IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.99, ALogP 3.82, HBA 5, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1
InChIKey: BEENQEYBRIAPID-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 586.7, ALogP 5.08, HBA 9, HBD 2, PSA 116.24, QED 0.31
Compound (SMILES): COc1c(C2=CCN(Cc3ccccc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: UWLYVHNWABASRB-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.52, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCCO)C3)cc1C#N
InChIKey: CNLPHSOYPAGTHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 495.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.55, ALogP 2.99, HBA 6, HBD 1, PSA 99.86, QED 0.64