lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(COC3)C2)s1
InChIKey: CWSWYTZAZRICIT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.94, ALogP 3.78, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4Cl)cc23)cc1
InChIKey: SUKVZYAWPKVSJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(N(C)C)cc2)cc1
InChIKey: VFPOEOIGZJFKMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.39, ALogP 4, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): Cc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: NDCFSXPRCBSUFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 353.43, ALogP 4.63, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(Br)cc1
InChIKey: VSBINCYOOCVWRR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.14, ALogP 2.59, HBA 3, HBD 1, PSA 55.12, QED 0.94
Compound (SMILES): CC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1
InChIKey: NDSPCTVLJBGZJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.36, ALogP 4.66, HBA 7, HBD 2, PSA 102.04, QED 0.44
Compound (SMILES): O=C1CC(c2nc(Cc3cccc(F)c3)no2)CCCN1c1ccc(F)cc1
InChIKey: LNGPPHQPSNBYCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: VWYNMJYSZBVKAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 480.58, ALogP 4.41, HBA 8, HBD 2, PSA 92.9, QED 0.32
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIKey: HYYJRKVTWQOQRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCNCC2)cc1
InChIKey: UMPWOPLPYYYOOA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 434.61, ALogP 4.02, HBA 7, HBD 2, PSA 72, QED 0.46
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CO)C(=O)NCc1ccc(F)cc1
InChIKey: KCUSODZXLMWOTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 456.56, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(C#N)Cc3ccccc3)n2)cc1OC
InChIKey: UMWPQJFHTKHOPI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.39, ALogP 2.62, HBA 7, HBD 1, PSA 110.27, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: KMGHWJWAKDGWQX-UHFFFAOYSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.33, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2C[C@@H](OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)C[C@@H]3O1)[C@H](n1cnc3ncnc(N)c31)O2
InChIKey: RHKFXLKQWRODAA-JHSSMLDXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)Nc4cccnc4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: VFTOQRWBOUCYPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 6.2, HBA 5, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JTTMGKWFEQNITN-GKCIPKSASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 612.55, ALogP 2.51, HBA 6, HBD 4, PSA 142.7, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: SDBQJOIMVRXBBU-KXOVBMAYSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1732.94
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(F)cc1
InChIKey: OGNIMYSUUNODCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.41, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)OCc1ccccc1
InChIKey: SYMPKLLIICJDHC-BJESRGMDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.58, ALogP 2.8, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(C)CC3)CC2)n1
InChIKey: CFBNFHFRAZDQNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 662.79, ALogP 1.91, HBA 13, HBD 0, PSA 108.22, QED 0.34
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(Br)cc2[nH]ncc12
InChIKey: QQZVYFONAFWFQB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.43, ALogP 4.57, HBA 5, HBD 3, PSA 87.11, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1
InChIKey: STTJEDUFHXVXSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.44, ALogP 4.03, HBA 5, HBD 5, PSA 142, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: NLBFUMYXWREXAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 4.61, HBA 5, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): Cn1c(CCC(=O)NO)nc2ccccc2c1=O
InChIKey: IZEDQXCWAGAGGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.25, ALogP 0.37, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3nscc3c2)s1
InChIKey: IROWFEODUHKUDX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.46, ALogP 3.78, HBA 8, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(C3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: TWQKQAWTRPKRGX-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1.Cl
InChIKey: UZIZIVGHUPSZJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.97, ALogP 5.42, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): O=C(O)c1nccn1CCOc1ccccc1
InChIKey: BKOGLHZRIDSKKO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: AMCRYCMNVUKASY-DENIHFKCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.62, ALogP 6.18, HBA 4, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: MXWGPXHOGFQRPF-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.21, ALogP 4.22, HBA 3, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: HZTCEWIKHHXLPM-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3422.93
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cnc(Oc2ccc(F)cc2)cn1
InChIKey: VPOZCBFUAFUYPV-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.44, ALogP 4.43, HBA 7, HBD 2, PSA 130, QED 0.34
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(NC5N=CCN5)cc4)nn3)cc2)o1
InChIKey: DCFPTJZZQPBTBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal GST-tagged human full length HDAC6 expressed in baculovirus infected Sf9 cells using Fluor-de-Lys Green as substrate assessed as inhibition constant
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.43, ALogP 3.35, HBA 9, HBD 2, PSA 106.05, QED 0.46
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIKey: NCKVYDGYAPZPRK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 531.47, ALogP 6.4, HBA 7, HBD 1, PSA 82.7, QED 0.31
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: XPXRJNAWQZGGLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.98, ALogP 5.62, HBA 9, HBD 1, PSA 113.22, QED 0.32
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)c(OC(F)(F)F)c1
InChIKey: BCGDGKJONWEKSC-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 704.91, ALogP 7.95, HBA 7, HBD 2, PSA 122.68, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: CRAAEHFCLVZCQP-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3367.85
Compound (SMILES): O=C1CCC(NC(=O)Cc2ccc(S(=O)(=O)F)cc2)C(=O)N1
InChIKey: GAQCMELJCRZXNV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.32, ALogP -0.19, HBA 5, HBD 2, PSA 109.41, QED 0.59
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DKCDPLKMFCFXEV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 946.95, ALogP 5.48, HBA 12, HBD 4, PSA 218.18, QED 0.07
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1Nc1ncc2ccc(C(=O)N3CCC[C@@H]3C)cc2n1
InChIKey: UIFNVURQRHIJRC-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.53, ALogP 3.71, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): COc1ccc(C(C)Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: OKHVJTPRCBNCGW-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.86, ALogP 2.57, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N[C@@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: GEOSCCYNHZJRIQ-FGCOXFRFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 504.65, ALogP 1.67, HBA 6, HBD 5, PSA 131, QED 0.32
Compound (SMILES): NCC(F)(F)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: GHTBLXNISMBQPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 549.51, ALogP 3.21, HBA 8, HBD 2, PSA 135.93, QED 0.33
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(CCO)c3ccc(cc13)Nc1nccc-2n1
InChIKey: GWVDZYYETISHQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 491.56, ALogP 1.25, HBA 11, HBD 3, PSA 135.25, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)C[C@]1(CN3CCC1CC3)O2
InChIKey: FDTVZADCVABOGM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCOc1cncc(-c2ccc(CNC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: UOVURJLROQQBGX-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.57, ALogP 3.62, HBA 8, HBD 2, PSA 118.99, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)c3)cc2)CC1
InChIKey: HYQABPBGAOUTIB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UQTSLZYEXBADBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.41, ALogP 2.94, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccnc(NC5CCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OHQMWDFBWCSXPT-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): C=CC(=O)N1CCCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: JFYMGHNXWFAALW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.54, ALogP 4.52, HBA 7, HBD 2, PSA 98.74, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: YGWHLDZWJSAXIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.47, ALogP 3.65, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CCOc1cccc(CNC(=O)CSc2cn(C(=O)OC(C)(C)C)c3ccccc23)c1
InChIKey: GBBQJCGWBAENSK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.57, ALogP 5.23, HBA 6, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: UPALDOIXHWPFNG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.49, ALogP 4.61, HBA 7, HBD 2, PSA 114.37, QED 0.32
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QEEKDCCWWCDTIN-FVNWOWOISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 540.5, ALogP 1.07, HBA 7, HBD 2, PSA 148.34, QED 0.27
Compound (SMILES): O=C(c1ccccc1F)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MYQQVVHNIHECBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cc1nn(C)c2nc(NCC(C)(C)N)nc(NCc3ccc(-c4ccccc4)cc3)c12
InChIKey: RRTVLZZHFCZKAT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 949.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.55, ALogP 4.1, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): O=c1[nH]c2ccccc2cc1Cc1coc2ccccc12
InChIKey: MFLZOAIODCWNNG-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 275.31, ALogP 3.87, HBA 2, HBD 1, PSA 46, QED 0.6
Compound (SMILES): CCN1CCC[C@@H](Nc2ccc(-c3c(C)cc(C#N)cc3O)nn2)C1
InChIKey: VXSGSFVFAHJDMK-OAHLLOKOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by resazurin dye based plate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 337.43, ALogP 2.93, HBA 6, HBD 2, PSA 85.07, QED 0.89
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: PMRVYZHCTVCCRO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.42, ALogP 4.61, HBA 5, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3nccs3)sc2n1
InChIKey: YFDSMPJLRZKCEO-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of His-tagged human DDAH1 using SMTC as substrate assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.45, ALogP 4.9, HBA 6, HBD 2, PSA 80.9, QED 0.64
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCC(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: NVIZRCSAWUJKIN-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 514.5, ALogP 4.55, HBA 7, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): Oc1ccc2ccc(-c3cc4cccnc4[nH]3)cc2c1
InChIKey: TWBWMHXSHNKAOB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.3, ALogP 4.09, HBA 2, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)c(C(=O)O)c1
InChIKey: UKXZHAVSPXLWEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Nc4nccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)cc3)nc12
InChIKey: YHYYNALXUDCTQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.56, ALogP 4.6, HBA 8, HBD 3, PSA 128.95, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1F
InChIKey: MUUSXXFKLPMJKL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.55, ALogP 3.18, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(SC)cc2)c2c(C)noc2n1
InChIKey: YPYCUJLYMSLMQE-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.42, ALogP 3.44, HBA 8, HBD 1, PSA 90.14, QED 0.53
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N5CCN(C)CC5)nc4)cc3c21
InChIKey: DEIJASLOONXSGU-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.56, ALogP 4.4, HBA 7, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(NCCN)nc3c2c(C)nn3C)cc1Cl
InChIKey: YDOHDRZCPVPCNA-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.86, ALogP 2.32, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccccc5)cc24)CCCCC3)C1
InChIKey: VHZPLMNDROZHNJ-FYZYNONXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 357.5, ALogP 4.71, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CCC1)C(=O)CF
InChIKey: VSMSAWFLHAWKHA-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His-tagged AEP (V18 to Y433 residues) using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as substrate incubated for 30 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.89, ALogP 1.07, HBA 4, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: SKTCCYLVXAWJJN-USDKYCQXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 448.64, ALogP 4.79, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: SDPXQGNFJAMHKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 305.37, ALogP 3.1, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SUMJFWHWPZJWDQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 573.63, ALogP 3.67, HBA 10, HBD 1, PSA 137.49, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: YVJVJPFISJKVCA-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 1.96, HBA 5, HBD 4, PSA 141.67, QED 0.44
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)cn1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: SQWBYAYDOPHDHJ-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 365.22, ALogP 3.37, HBA 3, HBD 2, PSA 78.09, QED 0.81
Compound (SMILES): C[Si](C)(C)Cc1ccc(O)cc1
InChIKey: DQFYMUKXVRYXPU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 180.32
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: WHKNPOBBVRMHQB-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 544.34, ALogP 0.14, HBA 12, HBD 4, PSA 194.63, QED 0.23
Compound (SMILES): Cc1ccc(F)c2c1sc1nncn12
InChIKey: QBTSFLKENLTGPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 207.23, ALogP 2.39, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cc(I)cc2c1=O
InChIKey: DPROTLUCYGIJTN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.76, ALogP 3, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3ccc(Cl)cc3)c12
InChIKey: VAMKCZDCLAKVIN-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.82, ALogP 5.66, HBA 3, HBD 0, PSA 30.19, QED 0.39
Compound (SMILES): C1=NC=NC1CCCC(Cc1ccccc1)c1ccccc1
InChIKey: KASAXYXEPAUJRJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4698.94 nM (pChEMBL 5.329999923706055)
Descriptors: MW 290.41, ALogP 4.66, HBA 2, HBD 0, PSA 24.72, QED 0.71
Compound (SMILES): Cc1cc(-c2cnc(C(F)(F)F)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GTWUISPULSREAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.44, ALogP 2.5, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: HUMNXICEZVLTPH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.15, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): Brc1ccn[nH]1
InChIKey: XHZWFUVEKDDQPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.98, ALogP 1.17, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCO[N+](=O)[O-])c4ncnc(N)c34)ccc2o1
InChIKey: GMNCAHYMXPFMCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 12.87 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.45, ALogP 2.11, HBA 13, HBD 2, PSA 200.34, QED 0.14
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)O
InChIKey: JPBSQLJAXDQUJK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 493.99, ALogP 5.89, HBA 5, HBD 1, PSA 68.23, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C)cc1
InChIKey: DCUZMZKCHDRMGT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: QDILCVCXRKQWAG-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 429.48, ALogP 5.05, HBA 6, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: SCUBCNUVUMVMKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.55, ALogP 3.85, HBA 6, HBD 2, PSA 93.25, QED 0.41
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3ccc(F)cc32)N1
InChIKey: POWIRTJBGIFKIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 356.36, ALogP 3.4, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: BRDVRWNOFHATSO-JRJVWPRPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 784.86, ALogP 3.4, HBA 15, HBD 4, PSA 250, QED 0.09
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MHICATFFUNHOQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly Tyrosine peptide as substrate in presence of ATP incubated for 90 mins by Z-LYTE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.62, ALogP 4.27, HBA 7, HBD 3, PSA 130.4, QED 0.39
Compound (SMILES): C[C@](O)(Cn1cc(F)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEBWHQBMPXQETN-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.34, ALogP 4.2, HBA 4, HBD 2, PSA 78.05, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Br)cc(/C=N/O)c3O)CC2)cc1
InChIKey: WUPOUXQINOBOLY-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.28, ALogP 3.19, HBA 7, HBD 2, PSA 102.44, QED 0.32
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CC=C(C)C)C2=O)c1I
InChIKey: OFZYVCBWWJWYHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 2.14, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c(Cl)c1
InChIKey: NVOGSRDPVUWXRS-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCCc1ccccc1
InChIKey: WJBBVNPWCMAHSH-NSOVKSMOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) by SAHH-coupled fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.67, ALogP 3.35, HBA 4, HBD 3, PSA 104.53, QED 0.32