lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(CCC=C(C)C)O4)O2)ccc1O
InChIKey: NUFMTZZTLFDKAV-DQUNLGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.5, ALogP 5.72, HBA 6, HBD 2, PSA 85.22, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: UIDJKYIGMUKBSW-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.72, ALogP 6.29, HBA 4, HBD 2, PSA 76.36, QED 0.44
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3cccs3)cnc2NC1=O
InChIKey: HXEPGWVDOSKUBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 25430 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.4, ALogP 2.05, HBA 6, HBD 2, PSA 97.39, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(C)/C=C/c1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZSSZLZSPKLIBJV-HEDYSWBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 3932.26
Compound (SMILES): Cc1cc(-c2c[se]cc2-c2ccc(OCCN3CCCC3)c(C)c2)ccc1O
InChIKey: USHJFJVENNMIHM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.45
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: IRJTYERMLMWGFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 438.49, ALogP 5.12, HBA 5, HBD 4, PSA 99.27, QED 0.22
Compound (SMILES): C[C@@H]1[C@H](NCc2ccc(Cl)cc2Cl)[C@H]1c1ccccc1
InChIKey: HSEBLETZQRZUHO-JECHBYEQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.24, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(=O)[C@H](C[C@]1(O)C(=O)Nc2ccccc21)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJAVWKXQEXLPKK-BGCNNDQISA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using BocLRR-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 673.77, ALogP 2.67, HBA 8, HBD 6, PSA 184.19, QED 0.16
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3cc(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: SQHWESMMHFWLEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: TYPTZNHQYFDPOU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.69, ALogP 4.92, HBA 7, HBD 1, PSA 97.02, QED 0.3
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: OWOFMDDEVUDOTE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 311.24, ALogP 4.31, HBA 4, HBD 2, PSA 64.08, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3Cc4ccccc4C3)cc2)cc1
InChIKey: HXLFKSOYXHHJCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.63, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.53
Compound (SMILES): CCCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIKey: IJXMDVVIDYXYDX-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.59, HBA 5, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3
InChIKey: UWTPHLBHBPMCCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.72, ALogP 5.23, HBA 9, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)cc1
InChIKey: JYILEEZLFMGOKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.57, ALogP 4.99, HBA 5, HBD 2, PSA 105.23, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JWOTZLOUVNBSBR-NSXWQBIQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 593.62, ALogP 1.99, HBA 5, HBD 4, PSA 133.63, QED 0.3
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1
InChIKey: YGBQNJLVZNCOQE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 469.98, ALogP 4.86, HBA 5, HBD 0, PSA 64.64, QED 0.43
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccc4ccccc4c3)nn2)cc1
InChIKey: LDBQGHIJRODYTR-NDEPHWFRSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 N-terminal domain capsid protein by surface plasmon resonance
Measurement: Kd = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 519.61, ALogP 4.49, HBA 6, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc([N+](=O)[O-])cc4)c3)coc2c1
InChIKey: FSOITKNQYQNQDV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.44, ALogP 4.97, HBA 8, HBD 0, PSA 110.27, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: QPVPKSUKXFWZTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 55610 nM (pChEMBL 4.25)
Descriptors: MW 422.61, ALogP 5.38, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): COCCn1cc(-c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIKey: VVZGGDHFBIXGKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.98, ALogP 5.68, HBA 8, HBD 1, PSA 90.89, QED 0.3
Compound (SMILES): O=C(Nc1cc(=O)[nH]c2ccc(C(c3ccc(Cl)cc3)n3ccnc3)cc12)c1ccccc1
InChIKey: JICNORNJAAXFEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 5.27, HBA 4, HBD 2, PSA 79.78, QED 0.38
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccn3)o2)c2ccccc21
InChIKey: GSAYMXRQTVXQGM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OC(=O)N(C)[C@@H]3C2)cc1
InChIKey: HRNXBLXENLBDFN-KFRGZICISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 589.71, ALogP 3.02, HBA 8, HBD 2, PSA 134.71, QED 0.39
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CCCCC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: OIXFCGWUWTUMJO-BQFCSTJRSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1016.2
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: PZIUAZSDLXECBA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.57, ALogP 5.12, HBA 9, HBD 2, PSA 93.02, QED 0.39
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)s1
InChIKey: WNVDDMMDUVNDAO-OXJNMPFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.49, ALogP 3.11, HBA 3, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC34CCC4)nc(N3CCOCC34CCC4)n2)cn1
InChIKey: JDELZTFWRJZYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.53, ALogP 2.97, HBA 9, HBD 1, PSA 102.52, QED 0.72
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(C3COC(C)=N3)cc2)cc1
InChIKey: ZYPALLHEDYZNTI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.59, ALogP 1.92, HBA 9, HBD 2, PSA 140.44, QED 0.36
Compound (SMILES): CSc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2ccccc12
InChIKey: DGRZKGSRIQCWGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.52, ALogP 5.87, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CC3CCC2CN3)cn1
InChIKey: KOVLKWGJIYFSRO-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.6, ALogP 4.92, HBA 8, HBD 3, PSA 107.96, QED 0.32
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCC(C)C)c32)cc([N+](=O)[O-])c1O
InChIKey: VIDJIRHJKZRDFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.43, ALogP 3.23, HBA 8, HBD 3, PSA 160.32, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: BTGZTGCRQFTKBJ-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 643.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 268.32, ALogP 3.24, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)cc3)n2)C1
InChIKey: SOHHRLZEAIOYKA-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.54, ALogP 2.8, HBA 6, HBD 3, PSA 103.59, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: XHNCXRZZTZLAQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 572.67, ALogP 3.4, HBA 11, HBD 2, PSA 126.62, QED 0.21
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)n(CCC)c1=O
InChIKey: WLWCSNFOHHXWJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 651.79, ALogP 2.02, HBA 11, HBD 2, PSA 163.55, QED 0.21
Compound (SMILES): CC(C)n1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)c2c(C3CC3)cccc21
InChIKey: RXUODJMQFRVNSY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.63, ALogP 5.82, HBA 4, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): COc1cc(C#N)cc(-c2csc([C@]34CN(c5ncc(F)cn5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1
InChIKey: GDMOHIQJNDBNLW-MBSDFSHPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.53, ALogP 2.55, HBA 8, HBD 2, PSA 118.23, QED 0.59
Compound (SMILES): Nc1nc2oc3ccc(C4CCC(O)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: MNBUVQJXQYKUPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.36, ALogP 2.64, HBA 6, HBD 3, PSA 126.65, QED 0.6
Compound (SMILES): CC(C)(C)[C@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21
InChIKey: INOWNSTVYAHHRD-JWACRYICSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.47, ALogP 3.88, HBA 4, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CCC3c3ccccc3)c2c1
InChIKey: WOSJOEFVINPUOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 511.67, ALogP 4.54, HBA 8, HBD 0, PSA 64.77, QED 0.36
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: VSVZDSXZJIFPKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 379.38, ALogP 2.79, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1
InChIKey: NRDUIGWJAOKTKS-TVADFSRQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.89, ALogP 5.45, HBA 3, HBD 1, PSA 65.78, QED 0.45
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccc(O)cc3)[se]2)cc1
InChIKey: VVVLGMPSMDVQSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.49
Compound (SMILES): Nc1oc2cncc(Cl)c2c1Nc1ccc(Cl)c(F)c1
InChIKey: PIYVSYYAMFCSLU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1F
InChIKey: QQMQWMNHMVIWQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.37, ALogP 2.74, HBA 6, HBD 2, PSA 84.32, QED 0.55
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cn[nH]c3)cs2)c1)C1CC1
InChIKey: PINHQPCEXCQCGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.38, ALogP 3.55, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(C(C)C)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: RMXTYWFCEUYZBR-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 550.74, ALogP 6.6, HBA 6, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2ccccn2)cc1
InChIKey: GINRYTLUDVMZMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.37, ALogP 4.04, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(I)cc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: RLVIKANSNXBFGN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 645.51, ALogP 6.5, HBA 8, HBD 2, PSA 106.85, QED 0.12
Compound (SMILES): Nc1sc2ccc(Cl)cc2c1Nc1ccccc1
InChIKey: NSMKMPYAQIAAQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.78, ALogP 4.88, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DLLMKTZMYZBJCF-KKPKCPPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 579.6, ALogP 1.68, HBA 5, HBD 4, PSA 133.63, QED 0.3
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccnc2)c1=O
InChIKey: RJBHJBSWWRAPMT-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): C[C@H]1[C@@H](CCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: YALCCTAKVWYKFZ-RXKULCBVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 930.09, ALogP 6.98, HBA 15, HBD 3, PSA 208.95, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC(Oc3ccccc3)C2)cc1F
InChIKey: XDMOUQDEVFVIJM-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.54, ALogP 2.53, HBA 7, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(Cl)cc1
InChIKey: KBMIMIJMSIVOMR-XCVCLJGOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.84, ALogP 5.52, HBA 5, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)NC#N)ccn2)c1)CC1CC1
InChIKey: YLAZXWUGKKWCID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 324.39, ALogP 1.5, HBA 6, HBD 1, PSA 86.84, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PGCVTZUHCBOFHZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.64, ALogP 6.92, HBA 3, HBD 1, PSA 74.68, QED 0.23
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: QUCUORYCGHTGMM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 717.75, ALogP 7.09, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): CCOC(=O)c1c(Cc2c(C)cc(C)cc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: AIJWLLLWCZXWOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.48, ALogP 5.72, HBA 3, HBD 2, PSA 62.32, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: QIKWAGDVGDBFGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 4.45, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc4ccccc4c3)nc3ccccc23)n[nH]1
InChIKey: FDGBTWXEXNHPRH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2ccc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: POXMVWPYGSOAKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 510.54, ALogP 6.14, HBA 4, HBD 0, PSA 41.37, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: PGOCHKXXQNRNNK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.41, ALogP 3.03, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(OC)cc2)c2nc(-c3ccco3)nn12
InChIKey: AJNUBNSGQWWYDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.38, ALogP 2.79, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): c1ccc(-c2ccc3nc(C4CCCCC4)c(CN4CCOCC4)n3c2)cc1
InChIKey: KOGQHEINYNNBOH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 4.88, HBA 4, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cc(Oc3ccc4c(C(=O)NC)cccc4c3)ccn2)cc1
InChIKey: UPFCQMLUUMENSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.5, ALogP 4.76, HBA 5, HBD 3, PSA 109.42, QED 0.34
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccc(Cl)cc3)n2)CC1
InChIKey: SEBUYXSSASIDEU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 334.81, ALogP 1.44, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): N#Cc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1
InChIKey: XHKGXQJFWGTOPL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 4.37, HBA 5, HBD 0, PSA 53.56, QED 0.52
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc2c(c1)CCCC2
InChIKey: ZKFMUMNEAQXGDR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 4.03, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: WMAZRAKOIJGGJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.95, ALogP 5.45, HBA 7, HBD 2, PSA 75.86, QED 0.32
Compound (SMILES): C[C@@H](Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IQUHQOIQGCZYCW-FGSOGITGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 458.53, ALogP 5.4, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: RAQUPWWEGSOPEV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.42, ALogP 5.7, HBA 7, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\C(=O)O)C(=O)[C@](C)(C(=O)N6CCCCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DYRNJTULVHVDGS-AZBAHQIKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 591.83, ALogP 7.03, HBA 4, HBD 1, PSA 91.75, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)n2)n1)C1CC1
InChIKey: GTMXNXATSGQGCH-GHMZBOCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 358.88, ALogP 4.01, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): C[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cncc(N2CCN(c3ccccn3)CC2)n1
InChIKey: WQYZERNSONBUCW-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK293 cells by patch clamp electrophysiology
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.51, ALogP 3.29, HBA 6, HBD 1, PSA 74.25, QED 0.59
Compound (SMILES): CCN(CC)CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1
InChIKey: BTMWXBQNIMYMKU-NBVRZTHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(C)(C#N)CNc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: LWUOICMGVABMMB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.43, ALogP 5.16, HBA 8, HBD 2, PSA 112.3, QED 0.45
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)F)ns1
InChIKey: HJJABVPOIGJSFO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to N-terminal MBP-fused human BRM RecA domain E852Q mutant expressed in Escherichia coli BL21 Star (DE3) by ITC method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 304.71, ALogP 3.77, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2C=O)cc1
InChIKey: OEVLTSOWUNGYKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 13777 nM (pChEMBL 4.860000133514404)
Descriptors: MW 345.35, ALogP 3.36, HBA 5, HBD 0, PSA 77.24, QED 0.68
Compound (SMILES): CCOC(=O)C12CC(OC3CCCCC3)C1(c1ccccc1)NC(=O)C2=O
InChIKey: ABPIYGVUQILCPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 2.25, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CCCNC(=O)NCC1CCc2ccc3ccc(OC)nc3c21
InChIKey: DCMXVAZTUHQTTP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.4, ALogP 2.98, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): CCCCNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: IHUFKRMPDWCPHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.52, ALogP 2.43, HBA 5, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1[C@@H]2CC[C@@H]1CC(n1cnc3ccccc31)C2
InChIKey: FZGXQKWXUFRRLV-HUUCEWRRSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 3.32, HBA 6, HBD 0, PSA 73.66, QED 0.66
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC12CC2
InChIKey: UHNGDIVYWJWQCO-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 401.47, ALogP 2.39, HBA 5, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(OCC(=O)O)c(F)cc3F)c2)c1
InChIKey: JECVBAAQTNOHQH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.35, ALogP 3.74, HBA 5, HBD 2, PSA 94.67, QED 0.64
Compound (SMILES): Cc1cccc(Nc2c(N)oc3cc(C#N)ccc23)c1
InChIKey: LMGAXAXRFXNKFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.3, ALogP 3.94, HBA 4, HBD 2, PSA 74.98, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CVRMQFHSOSVJET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.99, ALogP 7.54, HBA 3, HBD 1, PSA 26.71, QED 0.24
Compound (SMILES): Cc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: IOKZWCBMXXDCIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 4.11, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): Nc1oc2c(-c3ccc4c(c3)OCO4)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ZQULRFIFUUADKZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 397.79, ALogP 5.34, HBA 6, HBD 2, PSA 82.54, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)on2)cc1
InChIKey: FEMWZVNQDYUACZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.51, ALogP 5.34, HBA 7, HBD 0, PSA 70.15, QED 0.26