lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JKDPWHYAQQQXEX-VCPQFANWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 996.18, ALogP -3.72, HBA 15, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)CN(CCCCCC(=O)NO)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: MFKWDGAIRDGDTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 440.54, ALogP 3.21, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CJEHBOUXIOWINR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.02, ALogP 4.57, HBA 3, HBD 1, PSA 100.48, QED 0.42
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: FZNHPZXTDPDSMO-MHZLTWQESA-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 measured after 30 mins by HTRF assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.67, ALogP 3.35, HBA 10, HBD 1, PSA 143.26, QED 0.26
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: SSVVKBOEKJMVND-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.46, ALogP 3.25, HBA 8, HBD 0, PSA 102.83, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(Cl)c1.[I-]
InChIKey: LEKVTEGRPQURQU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.9, ALogP 5.33, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(N(C)C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: UGMXAWNSEGCBBB-APQLOABGSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.48, ALogP -1.03, HBA 10, HBD 5, PSA 170.27, QED 0.33
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(Cl)c12
InChIKey: XLAONFHALMRZGL-LLVKDONJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.31, ALogP 3.31, HBA 8, HBD 2, PSA 115.1, QED 0.48
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: MQRBGJVORNPGNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 596.65, ALogP 5.49, HBA 7, HBD 3, PSA 108.48, QED 0.3
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3ccncc3)sc12
InChIKey: NAAUCRKUAGQWMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 2.64, HBA 5, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: OFJQZOJUBWFTCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.03, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): Cc1cc(N(Cc2ccc(NC(=O)CCCCN(C)C)cc2)CC(C)(C)C)nc(C)n1
InChIKey: HVIDWCICBSEMRB-UHFFFAOYSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.62, ALogP 4.82, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)COC3)c(F)cc2F)CCSC(N)=N1
InChIKey: QAKZCMKEOGZLLP-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.4, ALogP 3.05, HBA 5, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3)cc(OC)c1
InChIKey: AYXTUWKURHDRRP-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.69, ALogP 2.61, HBA 10, HBD 4, PSA 138.46, QED 0.13
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)nc(Cl)nc21
InChIKey: PQSBCIUCTIMCPM-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 448.67, ALogP 2.87, HBA 8, HBD 3, PSA 105.32, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)s1)c1c(F)ccc(O)c1F
InChIKey: ONXNWUVXVICUKL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(-n4c(-c5cccs5)cc(/C=C5\SC(=O)NC5=O)c4-c4cccs4)cc3)cc2)S1
InChIKey: NBONAFZFTXZHGQ-KAIJYXGNSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 637.79, ALogP 8.25, HBA 9, HBD 2, PSA 97.27, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(F)cc1)CCCC3
InChIKey: REKKHSUZYPHHKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AELYPESLFOQFTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: LPJJPPHJSYTROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.97, ALogP 3.98, HBA 4, HBD 3, PSA 85.43, QED 0.48
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIKey: CPZRJQKWUIYUKI-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.22, ALogP 0.57, HBA 8, HBD 4, PSA 207.13, QED 0.29
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCCC2)NC3=O)c1
InChIKey: WYRRTOXWVNHNAS-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 613.71, ALogP 4.54, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): COc1ccc(C2([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1OC
InChIKey: XOVCHKAKMMRPCH-TUACAJSNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.87
Compound (SMILES): CNC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: MRGJPDRUQLIDTE-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.49, ALogP 5.53, HBA 5, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): Cc1nc(N=C(N)N)nc2cc(F)ccc12
InChIKey: JWXYMKGGYIGPAZ-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 219.22, ALogP 0.98, HBA 3, HBD 2, PSA 90.18, QED 0.55
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZPQGIOXLLCZONP-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37C, and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes. at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, EC80 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.46, ALogP 2.78, HBA 6, HBD 1, PSA 105.15, QED 0.53
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1.Cl
InChIKey: JGKVRIIESWJRSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay
Measurement: Ki = 0.603 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.65, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1nn(-c2cncc(C(C)(C)O)c2)c2cccc(F)c12
InChIKey: FIYGPZYNIQQISM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.32, ALogP 3.1, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccnc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: AHGDPOCVDLPDGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: XGFVQFVCMWILJW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.64, ALogP 4.76, HBA 8, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FGZYQNJCGKLJDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 486.58, ALogP 3.69, HBA 9, HBD 2, PSA 100.44, QED 0.33
Compound (SMILES): CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)F
InChIKey: GAZZRWWBGNGNAM-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404.3, ALogP 2.74, HBA 7, HBD 2, PSA 88.74, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CN2CCCC2)c1
InChIKey: IYMBJIBCJWAVHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 253.33 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.43, ALogP 1.94, HBA 6, HBD 1, PSA 82.55, QED 0.86
Compound (SMILES): CCCCCn1c(C)c(Cl)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: UKLILSKQHZNKDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.86, ALogP 2.08, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: FSBNKYLJYHSZQQ-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 657.79, ALogP 6.39, HBA 6, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: QNSQVJOJYKMYTO-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC(C)N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QQULVMVNYNDHOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.47, ALogP 2.48, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
InChIKey: CHCQOGZXIWPSNN-HXUWFJFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.44, ALogP 2.62, HBA 9, HBD 1, PSA 121.43, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N(C)C)cc2)nc2ccc(Cl)cc2c1O
InChIKey: PJSHTJKWYYEHNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 383.88, ALogP 3.94, HBA 4, HBD 2, PSA 65.46, QED 0.7
Compound (SMILES): Cc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(C)c1
InChIKey: OMERDGJQDUMWSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.63, ALogP 4.61, HBA 7, HBD 1, PSA 98.81, QED 0.37
Compound (SMILES): Cc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: XWTRRNHUEHPTLP-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(F)cc5)cnc34)cccc2c1
InChIKey: BDPASXNXAYPLTI-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 622.72, ALogP 7.72, HBA 6, HBD 2, PSA 83.98, QED 0.16
Compound (SMILES): CC(=O)CC(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OIGPCPVWVSFAGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.41, ALogP 2.62, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: AHZJSTBYFZBNMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.6, ALogP 4.6, HBA 7, HBD 2, PSA 128.17, QED 0.33
Compound (SMILES): C[C@]12OCC[C@@]1(CNc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)CCO2
InChIKey: SMJNFNISZRZOOL-CALCHBBNSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.94, ALogP 3.69, HBA 7, HBD 2, PSA 89.55, QED 0.7
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: DLGKQUKYEHKDHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.36, ALogP 5.67, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): O=C(c1cccc(Nc2nc3ccccc3n3nnnc23)c1)N1CCOCC1
InChIKey: MITWYWKMDDHITQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 1.89, HBA 8, HBD 1, PSA 97.54, QED 0.58
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc(C)c1O
InChIKey: SJSIKYDYHSSABB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.39, ALogP 3.46, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ncccc4Cl)c23)no1
InChIKey: IAWAYNWTMCDCCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.82, ALogP 3.02, HBA 8, HBD 2, PSA 107.68, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): COCCNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: NFPBZMLIFXRGDV-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.63, ALogP 3.41, HBA 10, HBD 3, PSA 130.36, QED 0.28
Compound (SMILES): COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
InChIKey: KDALDZRKOBJXIE-VXLYETTFSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.79, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)n(C)n1
InChIKey: ASPPGHLJPNBSKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 555.59, ALogP 4.29, HBA 10, HBD 1, PSA 104.96, QED 0.39
Compound (SMILES): CCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: NHCUKXZPSAUWQU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.63, ALogP 4.74, HBA 7, HBD 1, PSA 80.45, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FXYCAVLGKXGFSE-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1042.34
Compound (SMILES): Nc1ncnc2c1c(Cc1cc(F)cc(F)c1)nn2CC1CCNCC1
InChIKey: YJNHTFUUPURWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 2.28, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: CSOHOVNDSVOKJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.95, ALogP 3.92, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: IOWDPLISFIGCOD-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.91, ALogP 5.02, HBA 6, HBD 3, PSA 105.24, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: QKKDRVZQSPBLSX-RYQLWAFASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 308.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 488.59, ALogP 1.9, HBA 7, HBD 2, PSA 158.18, QED 0.42
Compound (SMILES): O=C(CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21)NO
InChIKey: OCDYJMLRANQSFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 82, QED 0.48
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: PVSBYQGOQMKGRO-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.57, ALogP 2.74, HBA 6, HBD 2, PSA 86.38, QED 0.78
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: VPADSKSPZOJDAY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.52, ALogP 1.84, HBA 10, HBD 1, PSA 128.83, QED 0.21
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
InChIKey: VLTSKXMDUGTVOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)cc1.[Na+]
InChIKey: KBQBIKLPTLSLPL-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.5, ALogP 0.22, HBA 7, HBD 5, PSA 180.05, QED 0.24
Compound (SMILES): Cc1ccccc1-n1c([C@@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-OAHLLOKOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GJPUEPDRSRFYRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 479.4, ALogP 4, HBA 4, HBD 2, PSA 82.63, QED 0.68
Compound (SMILES): CNC(=S)NCCc1cccc2ncc(OC)cc12
InChIKey: SWYFVIQFPAUXIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.38, ALogP 1.88, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: DSZKDRPMIXOLCO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HBXQOVCOKDOGNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 590.67, ALogP 4.9, HBA 9, HBD 1, PSA 108.7, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: XLJGEMMAUPQYOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 388.22, ALogP 2.88, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21
InChIKey: LGVBWTYRZTXNEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.96, ALogP 4.46, HBA 5, HBD 2, PSA 53.32, QED 0.5
Compound (SMILES): O=C(c1cc(OC(F)(F)F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: UJPHBEZZJUCDTJ-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.88, ALogP 4.17, HBA 8, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
InChIKey: NPVYSKNKKIWWJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.43, ALogP 3.45, HBA 5, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCCCCCNc4ccnc5ccccc45)cc3)s2)cc1
InChIKey: FSUMWOGQLYJNRC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.77, ALogP 9.04, HBA 5, HBD 2, PSA 60.74, QED 0.14
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: BSCAWJZUMKSTPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.56, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1
InChIKey: BDKHXDQGVVKNQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 319.37, ALogP 3.32, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Nc1nccc(Nc2ccccc2)n1
InChIKey: RFRREALVLUCVCA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Z-lyte FRET Assay: The inventors undertook a screen of the NCI Diversity set using a Z-lyte FRET assay (Kang et al. (2009); Wu et al. (2010)) to measure kinase inhibition.
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 186.22, ALogP 1.8, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
InChIKey: QJOXPOLQKMNMLN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 357.29, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Oc1cc(N2CCOCC2)ncn1
InChIKey: JNMOJLRVOMREFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1N[C@H](CO)c1ccccc1
InChIKey: KICOSYRVTXVGTJ-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.41, ALogP 3.07, HBA 5, HBD 4, PSA 100.27, QED 0.53
Compound (SMILES): NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: VUBQUMTUINLTQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.25, ALogP 3.07, HBA 3, HBD 2, PSA 63.93, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: RYUWUEPZDKRGER-RSGUCCNWSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC(=O)C1
InChIKey: FQZWNMKPWCGUSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 2.38, HBA 7, HBD 2, PSA 107.95, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIKey: NPKQOBAGAPKRFP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.42, ALogP 5.09, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: OAAZMUGLOXGVNH-QKVOFEMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.45, ALogP 1.94, HBA 3, HBD 2, PSA 60.77, QED 0.88
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccccc2)cn1
InChIKey: ZADUJRZZPVOADJ-VGOFRKELSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 4.35, HBA 6, HBD 1, PSA 108.21, QED 0.6
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CC3CCCC3)[nH]c(=O)c2s1
InChIKey: WKAMPKSOGHVOJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 314.41, ALogP 3.42, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: YTJBCMWEQPWTAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.53, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Cc1cnnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: FYKXKSHDWOPKIU-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2nc[nH]c(=O)c12
InChIKey: JFLBWMRPEABFBV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.46, ALogP 3.39, HBA 5, HBD 3, PSA 116.94, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccc2cc(OC)ccc2c1
InChIKey: WRHFBOQIYDLZNC-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1
InChIKey: ZDPCBPHQTOFVFY-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 816.92, ALogP 4.76, HBA 12, HBD 4, PSA 194.78, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cnccc3s2)cc1
InChIKey: VDUYIWYYPNLOON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.48, ALogP 4.06, HBA 5, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): N#CCn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: MCCZTTXTERBUFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.4, HBA 4, HBD 1, PSA 72.74, QED 0.88
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)CC3)nc12
InChIKey: PYDVJBPGFWXTDE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.31, ALogP 0.36, HBA 4, HBD 3, PSA 118.1, QED 0.74
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3ccccc3)cc2)=NN1
InChIKey: GEWXFXLBEKKUCS-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 1, PSA 50.69, QED 0.88