lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: XDVZCRUVHMEVEW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 268.36, ALogP 3.93, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1ccc(OC2CCCC2)cc1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: FFXCRMRIEZSZAP-DYOZTATGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 541.45, ALogP 0.08, HBA 10, HBD 6, PSA 209.64, QED 0.25
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: PIJNFSJZBDBXDE-DCELGARWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.56, ALogP 6.12, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RAPJIPXYCVHSNT-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as amount of S-sulfocysteine produced using O-acetyl-L-serine as substrate incubated for 30 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WLNOCUMXGFHYHB-WURXZWLQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.48, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1
InChIKey: FFKHZKOMUXQUSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.44, ALogP 4.88, HBA 2, HBD 3, PSA 56.92, QED 0.46
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
InChIKey: LKQQKKQSOSJUFO-LAQPOOPWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 925.02, ALogP -0.06, HBA 12, HBD 12, PSA 378.67, QED 0.02
Compound (SMILES): CCCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: DUKFRDNKSGBHSX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.52, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCCS(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccccc3)N2)c1O
InChIKey: WDGAPSJJNQFKEV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 523.01, ALogP 3.37, HBA 8, HBD 4, PSA 146.19, QED 0.32
Compound (SMILES): O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1
InChIKey: KFNXESZJDCISIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.23, ALogP 2.82, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(C4CCN(C)C4)cccn3c2=O)cc1
InChIKey: HYIDPUSUFBHOJP-ATNAJCNCSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 393.49, ALogP 2.1, HBA 6, HBD 1, PSA 71.64, QED 0.72
Compound (SMILES): Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: GRLGGJHKWVARHL-GCJKJVERSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.54, ALogP 3.79, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccccc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: CZIPRAPZEMYEBH-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 2134 nM (pChEMBL 5.670000076293945)
Descriptors: MW 495.51, ALogP 5.61, HBA 8, HBD 1, PSA 80.99, QED 0.37
Compound (SMILES): C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AKLFLVCBPUPSAL-BJKOFHAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.49, ALogP 6.56, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIKey: WKOOTJPUMAQZFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.56, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.36
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(-c3ncc(-c4ccc(-c5ccccc5)nc4)[nH]3)c2)no1
InChIKey: FREXRUJNPDCSLY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.48, ALogP 5.08, HBA 6, HBD 2, PSA 100.72, QED 0.41
Compound (SMILES): Cn1ccnc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HFUHIJICQNMGQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): C[C@](O)(Cn1cc(Cl)c(Br)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OPVKNQPNKFHJJL-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 4935 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.63, ALogP 3.58, HBA 5, HBD 2, PSA 90.94, QED 0.74
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: SWJMIANHGCEZLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.18
Compound (SMILES): FC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GWBANSGBBGLJLN-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 284.32, ALogP 2.91, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)CC1C
InChIKey: HOAYBZZEUBJAIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
InChIKey: MFBCHBZOJNOKLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.56, ALogP 2.6, HBA 8, HBD 2, PSA 115.21, QED 0.22
Compound (SMILES): CN1CCN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: OWOFECSJQXVKKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 612.04, ALogP 5.48, HBA 9, HBD 2, PSA 125.76, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VNHYPPWVEYZIST-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(F)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJFGYNRQTITHMZ-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1399.6
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1
InChIKey: ZGGUVIIDNDQUKL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.44, ALogP 1.03, HBA 8, HBD 2, PSA 127.58, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: HRRGCMMSBNAMSJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: JVALCDSEVQNAJV-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZBPCUXSYTLLYOZ-WWFMAZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2CCN3)CC1
InChIKey: PKCZHVJFTWAZHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.93, ALogP 4.06, HBA 4, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C\C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ICQXQTCLOBXATA-AQTBWJFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end amino acids) using ULight-4E-BP1 as substrate incubated for 1 hr by LANCE Ultra assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.61, ALogP 4.65, HBA 7, HBD 1, PSA 110.72, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: QSJDYSVPIFWJMO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.39, ALogP 4.18, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cc1cc(Nc2cnccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: DFHSBDFNPKEKJJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.37, ALogP 2.05, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): CCCCOc1nc(N)nc2cccnc12
InChIKey: PQYDNRHVFOSPNA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.26, ALogP 1.79, HBA 5, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: VFSDOLRJUPLZNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.48, ALogP 2.33, HBA 7, HBD 2, PSA 105.26, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC2CCNCC2)cc1OCc1ccccc1
InChIKey: BWWVHDWDBTWDAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.48, ALogP 2.95, HBA 4, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(OC)c(OC)c1OC
InChIKey: BWUFJHRAUCYZNR-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 643.75, ALogP 4.13, HBA 13, HBD 2, PSA 141.02, QED 0.24
Compound (SMILES): C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GRLPJXHTSUIFNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.35, ALogP 5.85, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc([N+](=O)[O-])ccc2OC)[nH]1
InChIKey: MEUMZPCNBJWULD-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.68, ALogP 5.2, HBA 7, HBD 2, PSA 130.46, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: KYHRJRLKNXKQIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 27860 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: MRMQVUIZIOZVSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 9838.6 nM (pChEMBL 5.010000228881836)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: XQEYSLLYHGBNMQ-WEGPUGCWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.48, ALogP 2.74, HBA 8, HBD 3, PSA 114.95, QED 0.32
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(Br)cc1
InChIKey: KNHLEJQNWOTWPT-AYCKEJKLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(OCCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RLIDXFVLGVQXNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.63, ALogP 1.99, HBA 10, HBD 3, PSA 159.63, QED 0.22
Compound (SMILES): CCc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnn3cccnc23)c1
InChIKey: KYQCJGPWKAIKCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 398.37, ALogP 3.54, HBA 6, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O
InChIKey: WXFFVQOOXCIGAC-WXVAWEFUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.67, ALogP 3.47, HBA 7, HBD 2, PSA 82.5, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)cc1
InChIKey: LALIDTGFQVACFX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected insect cells using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.6, ALogP 5.25, HBA 5, HBD 3, PSA 110.52, QED 0.26
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc2ccccc2c1
InChIKey: GIKIUQFVURNGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.83, ALogP 5.21, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/C(Cc2ccccc2)c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)O1
InChIKey: IPTLDDDTNVLCOY-IWIPYMOSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.46, ALogP 4.81, HBA 4, HBD 2, PSA 88.26, QED 0.42
Compound (SMILES): COc1cc(C(=O)N[C@@H](c2ccccc2F)C(C)(C)O)ccc1-c1cn[nH]c1
InChIKey: UHTJASDMENLSNM-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 383.42, ALogP 3.47, HBA 4, HBD 3, PSA 87.24, QED 0.61
Compound (SMILES): Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: KPCAJGRRDIGSEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.63, ALogP 4.53, HBA 6, HBD 5, PSA 142.24, QED 0.19
Compound (SMILES): CN[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@H](NC(C)=O)C1
InChIKey: UFHKEAUDCSNIIR-LULLPPNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 3867 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.57, ALogP 1.36, HBA 5, HBD 3, PSA 103.43, QED 0.66
Compound (SMILES): C/C(=C\COc1ccccc1Cc1sc(C)nc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: CCIZCOWDLAEPFD-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.59, ALogP 7.16, HBA 5, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CC1=C(COc2cccc([C@H](O)CCN)c2)C(C)(C)CCC1
InChIKey: IMAIQFBFQHDLHJ-GOSISDBHSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 303.45, ALogP 3.97, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCCOc2ccccc2)nc1=O
InChIKey: OMHCYFREDYRTSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 364.4, ALogP 2.93, HBA 6, HBD 0, PSA 62.58, QED 0.63
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1
InChIKey: BNXCJALWTRAHMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 587.5, ALogP 5.2, HBA 8, HBD 2, PSA 101.28, QED 0.23
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)cc1Cl
InChIKey: JUUQVGJDUIPELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.21, ALogP 2.72, HBA 6, HBD 1, PSA 93.81, QED 0.7
Compound (SMILES): O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: VDANZSQTWKKLOV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.73, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: OVNCIJOTFHBIRC-VBSYMXEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 543.79, ALogP 9.01, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3ccccc3)cccc12)N1CCOCC1
InChIKey: YFWIUAHABULBNW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.47, ALogP 5.04, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CCOCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1
InChIKey: AZWRARCDBCXZJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: LDKHHNIBEVCHFM-AAZCXRPTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 954.08, ALogP 0.13, HBA 13, HBD 12, PSA 362.88, QED 0.02
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCO)c21
InChIKey: OOXADUDDHAFXIG-BKMNWAGNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNp by electrochemiluminescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 722.85, ALogP 3.83, HBA 13, HBD 1, PSA 152.91, QED 0.14
Compound (SMILES): O=C(C(CNC1CCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: ITMQOKBFZDOCGE-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.11, ALogP 4.8, HBA 6, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: DUVBWWDSOUTRPI-PMHDAHMPSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at NPY4R (unknown origin) by CRE-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 5067.79
Compound (SMILES): CN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(F)cc5C#N)c4n3)cn2)CC1
InChIKey: AWEOBSGKFWBFJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.44, ALogP 2.43, HBA 10, HBD 1, PSA 113.37, QED 0.54
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: HTVKKTPKHOXWRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): CC(C)N1c2cc(Nc3ncc(F)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: OOSHYWXSNYXCER-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.53, ALogP 5.15, HBA 6, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): CCC(=O)NCCc1ncnc2ccc(OC)cc12
InChIKey: JFLBHRXUVVLSSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 259.31, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: DFXFXZRLHHKPPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 573.78, ALogP 7.26, HBA 6, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): CC(C)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: NRXIMYYOHAAQDM-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.43, ALogP 4.16, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cc3ccccc3s2)c(Cl)c1
InChIKey: MNTOSYXBBSVRNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 403.33, ALogP 6.36, HBA 4, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: WURKOUVKKRCCNK-HEHGZKQESA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant arginase 2 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.26
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cn1
InChIKey: IJAOVRZLJPZSAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccn2)c1O
InChIKey: ZEEKNMJLLQKJPB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.34, ALogP 2.43, HBA 6, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)c(OC)c1
InChIKey: XCRXUPCYACFMAW-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.46, HBA 5, HBD 1, PSA 77.77, QED 0.56
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(COC(CCNC)c3ccccc3)c1)C2=O
InChIKey: CHQJWHDWPUGTOO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 474.61, ALogP 3.87, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: XOFBESNFVYMKTL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 6.44, HBA 5, HBD 1, PSA 77.49, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: JNYWLVWHCGXRPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.41, ALogP 3.49, HBA 5, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2Cl)=N/NC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: WQKIPOGBSJTQFS-CNZWSCFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 461.91, ALogP 4.49, HBA 6, HBD 1, PSA 85.83, QED 0.32
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: MVOFBPOOGPTTFG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.55, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: IECGNBYTSGJNPV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: CBIPLHJRIODVHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): CCOC(=O)C(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YCCLOVOYJUOZKD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki = 9844 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.36, ALogP 0.61, HBA 11, HBD 2, PSA 132.6, QED 0.47
Compound (SMILES): CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JIIXEYJORCTKCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.42, ALogP 2.14, HBA 5, HBD 0, PSA 50.6, QED 0.72
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(NC(=O)OCC4CC4)C3)nc12
InChIKey: SLCCZXZLRVJZTR-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.44, ALogP 3, HBA 6, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1ccc2c(CO)cc(=O)oc2c1O
InChIKey: ZHSZKZMJZXHDFY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 32890 nM (pChEMBL 4.480000019073486)
Descriptors: MW 222.2, ALogP 1, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIKey: TXJZRSRTYPUYRW-WIYYLYMNSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 440.88, ALogP 3.21, HBA 5, HBD 1, PSA 88.7, QED 0.5
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: LJAQRRJZQKXEBX-LJQANCHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(F)c(Br)c2)c2nonc12
InChIKey: KZRNTRQCAAIPRP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.13, ALogP 3.28, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): CCCNC(=O)[C@H](NC(=O)[C@@H](C)c1ccccc1)c1ccc(OCC(C)CCC)cc1
InChIKey: HEQAAEXZNJZQTM-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.59, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC1(CN2CC[C@H](NC(=O)c3cc(-c4ccc(F)cc4F)on3)[C@@H](C(=O)NC3(c4ncccn4)CC3)C2)CC1
InChIKey: DVJLXIAHLNHSGM-FPOVZHCZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.58, ALogP 3.44, HBA 7, HBD 2, PSA 113.25, QED 0.45