lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCc1nnc(NC(=O)c2ccco2)s1
InChIKey: ITGONUYVQBHOIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 234.24, ALogP 1.45, HBA 6, HBD 1, PSA 91.81, QED 0.87
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC5CC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: VFURLHFFODVRHZ-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 0.89, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): COc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: MHLPOBYDCKBGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIKey: MEZRLGNWKWWNDN-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5 Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 545.53, ALogP 4.27, HBA 8, HBD 1, PSA 102.87, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2O[P@](=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]ncc54)[C@H](O[P@](=O)(S)OC[C@@]24C[C@H]14)[C@@H]3O
InChIKey: LEESDNPZJSRILZ-LDEFLDHISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 685.58, ALogP 1.64, HBA 17, HBD 5, PSA 233.71, QED 0.15
Compound (SMILES): CC1CCCN1C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ZLHQJSCFYQWURR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): O=C(CCN1CCC(c2ccc(Br)cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: SKKVKGZGIQAYGD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.31, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCC3CC3)cc2)CC1
InChIKey: DZMRNXPCROYLAN-QUCCMNQESA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 423.51, ALogP 1.49, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5cccnc5)cc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: WJRWRYBOCSUYIN-IWIXZVHYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT in A2780 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1185.51
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: NAPYIROYHXNKIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.64, ALogP 4.59, HBA 10, HBD 1, PSA 122.67, QED 0.38
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: RLWWOMJTHJATDJ-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CN1CCCC1COc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3c2)cn1
InChIKey: NAPRXUQSSWPYEM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.58, ALogP 6.23, HBA 5, HBD 0, PSA 43.18, QED 0.3
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)P(=O)(O)OCC[C@H](NC(=O)c4ccc(Cn5nnc6c5-c5ccccc5CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c5ccccc5-6)cc4)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DCQZMSKEPLHAPV-LJKOHKRPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin)
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1965.92
Compound (SMILES): CCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: FJVAKATVCRTSIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): COc1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: DUXXPNFUIIISDO-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 = 1211.9 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.43, ALogP 4.06, HBA 6, HBD 1, PSA 97.14, QED 0.53
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)Nc2ccccc2)c1
InChIKey: BVOXDXZZJKIBOG-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 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(Nc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: LUIKDNMDDRFNCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.31, ALogP 3.83, HBA 5, HBD 2, PSA 72.06, QED 0.72
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccccc4Cl)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MUFNMMGTXGXVPE-QPXQOZNCSA-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 497.94, ALogP 1.05, HBA 10, HBD 4, PSA 153.34, QED 0.31
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CC3CC5(CCC5)CN3)CCN42)c1C(F)(F)F
InChIKey: QSYQVCUNZKUAEY-QIFDKBNDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 715.22, ALogP 5.06, HBA 10, HBD 2, PSA 121.97, QED 0.36
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccnc(-n3ccnc3)n2)cc1
InChIKey: MZTGWOCONWZZOF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 290.29, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.79
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)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](CCCNC(=N)N)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: LBYQPFXAGMIHEQ-RACLRTPSSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 3181.63
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cc(Oc2ccc(F)cc2)ccn1
InChIKey: YSBCYWGQCRMCJW-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.46, ALogP 5.04, HBA 6, HBD 2, PSA 117.11, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cc[nH]c(=O)c2)c1=O
InChIKey: WLSISTBIKHTPEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.3, ALogP -0.83, HBA 7, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN(CC)CC)nc2N1C1CCCC1
InChIKey: ZANSQRVTKCXEOP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 535.69, ALogP 3.96, HBA 8, HBD 1, PSA 94.14, QED 0.52
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IPNJZKONXNQTBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4CCC[C@@H]4C)cc3n2)c(C)c1
InChIKey: PPNFYCHMLYDQET-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 439.54, ALogP 3.21, HBA 6, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ADIZQLRGNOMLQY-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 578.08, ALogP 1.86, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4[C@H]5CC[C@H]4CC(N)C5)cnc3n2)c1Cl
InChIKey: COZSKBGMNPMNET-RYUDHWBXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.94, ALogP 3.27, HBA 8, HBD 2, PSA 106.84, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Nc3nc(C)cs3)c2C)cc1
InChIKey: OTQMGRMFGLWUJY-IOWSJCHKSA-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 assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 636.84, ALogP 5.56, HBA 8, HBD 3, PSA 120.86, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)cc1
InChIKey: BLPFRQZLLDKZGB-LNLFQRSKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.62, ALogP 0.71, HBA 6, HBD 3, PSA 124.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CHKHNOWQMIKXJC-FCSMXUNPSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.65, ALogP 1.14, HBA 8, HBD 5, PSA 171.13, QED 0.14
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: UMMKHMCZGOSBEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 506.53, ALogP 4.69, HBA 6, HBD 3, PSA 105.48, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2cc3cccnc3[nH]2)cc1)N1CCCCC1
InChIKey: QSPJTJHVINPPBF-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.38, ALogP 3.86, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CC(=O)N1c2ccccc2CC1C
InChIKey: XIKHMUMEEURMLM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 175.23, ALogP 1.98, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1
InChIKey: AYYRUOOCJNTWHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 317.42, ALogP 2.25, HBA 7, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])OC1=Cc2ccccc2Sc2ccccc21.[Na+]
InChIKey: GINDOMUIQLXIKU-VEIJCTOFSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.52, ALogP 7, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2[se]c3ccccc3c2=O)CC1
InChIKey: VZBYPRMHSZIUBJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.33
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: ANWDRCQFPAPMOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 695.6, ALogP 5.78, HBA 11, HBD 2, PSA 117.63, QED 0.2
Compound (SMILES): CCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: OURSUJYXZLSVCS-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.58, ALogP 4.28, HBA 7, HBD 1, PSA 113.6, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCO)C3)cc1C#N
InChIKey: JBUKJORKOOVBFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 191.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.53, ALogP 2.6, HBA 6, HBD 1, PSA 99.86, QED 0.69
Compound (SMILES): CCOc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: IRLGVCFZKKLCGO-KLXOBSBYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.59, ALogP 4.65, HBA 5, HBD 1, PSA 77.68, QED 0.48
Compound (SMILES): O=C(Nc1cnccc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: BWHHZTXMCQIAFM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 500.26, ALogP 5.17, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(-c3ccccc3)c2)c1
InChIKey: FRRMIYJTTLLWAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.26, HBA 2, HBD 0, PSA 36.17, QED 0.52
Compound (SMILES): Cl.N[C@@H](Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-RGMNGODLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of human recombinant tyrosinase expressed in Sf9 cells using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): CCCN(C)c1ccc(CN2CCC3(CC2)CC(Oc2ccc(Cl)cc2)CO3)cc1
InChIKey: CWANQFXDKKSEFR-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429, ALogP 5.39, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnc4ccccc4c3)nc2c1F
InChIKey: XVSAYCZYXKSJPA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.51, ALogP 3.97, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC3=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: FDFIKLWLLNVRLS-SESWPSEFSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Binding affinity to N-terminal 6His-tagged GDP-bound Galphai1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1503.77
Compound (SMILES): Br.CCOC(=O)C(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1
InChIKey: HAVHQXBGNATEQB-PNAHYYPNSA-O
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.41, ALogP 2.29, HBA 6, HBD 1, PSA 114.78, QED 0.16
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(-c3ccc(Oc4ccccc4)cc3)cn21
InChIKey: DXIFQBOCSNKYBP-XWTMOSNGSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.37, ALogP 1.74, HBA 7, HBD 4, PSA 125.04, QED 0.54
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIKey: OAUJODNVYVGTTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8747 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1
InChIKey: OIOAVMZPLUJALD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 260.3, ALogP 4.49, HBA 2, HBD 1, PSA 41.82, QED 0.58
Compound (SMILES): COc1ncccc1S(=O)(=O)/C=C/c1ncccc1C(F)(F)F
InChIKey: ABOAEHJZEGQPSF-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.31, ALogP 2.95, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(CN2CCC(F)(F)CC2)cc1
InChIKey: AOASZBDJPGNTCX-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.52, ALogP 4.94, HBA 5, HBD 2, PSA 98.23, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HKIYWRXVYTYEKH-YOJGJEAISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1443.79
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(C#N)cc2C)s1
InChIKey: KOFXIPAUBRQKTI-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 366.41, ALogP 2.74, HBA 8, HBD 1, PSA 113.68, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2cnn(C)c2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: VAVOBSWDWRZLCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.53, ALogP 3.32, HBA 8, HBD 2, PSA 123.38, QED 0.4
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: XDYWYBAEEPSNKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9875 nM (pChEMBL 5)
Descriptors: MW 541.96, ALogP 5.45, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@H]3OCC[C@H]32)s1
InChIKey: HCWXCRBMQOKVIC-SLSDUTBNSA-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 487.51, ALogP 3.15, HBA 10, HBD 1, PSA 117.58, QED 0.56
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC2CC2C1
InChIKey: XNVNCPXVLMBXTM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 1.5, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: QIQZUDLDOITYNK-AKLJNPKHSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1463.66
Compound (SMILES): COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: LZDVZSHIAKMDMZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.44, ALogP 3.79, HBA 6, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: PZTBTCUOQGBJRE-WDEREUQCSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 49.03 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.39, ALogP 2.41, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCCCC2)nc2[nH]nnc12
InChIKey: OQUCVRALXFPCJC-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 322.44, ALogP 2.21, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: USBVMOMJIVREQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 597.74, ALogP 3.1, HBA 10, HBD 0, PSA 131.14, QED 0.11
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIKey: OHKLFPWLLRWNCK-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 367.36, ALogP 4.03, HBA 6, HBD 1, PSA 107.5, QED 0.52
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: LORVKFYVSXATKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.6, ALogP 4.69, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-c3cn[nH]c3)n2)CC1
InChIKey: SRVOAIBPJOBVAN-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.35, ALogP 1.55, HBA 5, HBD 2, PSA 92.79, QED 0.89
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: ABPDFJOBKRDVFF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.65, ALogP 4.38, HBA 10, HBD 1, PSA 112.75, QED 0.45
Compound (SMILES): COC(=O)CCN1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: QLVRXZXLQFSMLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 330.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.5, ALogP 3.85, HBA 6, HBD 0, PSA 71.79, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIKey: HSOTYQZJTDPBLM-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 410.5, ALogP 2.89, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CC3)C2)s1
InChIKey: DUKDMORSWLGMLN-LBPRGKRZSA-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 3.92, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: JAISEOHHAKOLIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.58, ALogP 6.18, HBA 7, HBD 2, PSA 123.72, QED 0.29
Compound (SMILES): O=C1NCCCCc2c1oc1ccc(O)cc21
InChIKey: BVRNHCOUPKYLFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 231.25, ALogP 2.2, HBA 3, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): COC(C)Oc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c2c1OCCO2
InChIKey: XSRNPROWJGWYAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 592.56, ALogP 5.2, HBA 9, HBD 2, PSA 130.13, QED 0.2
Compound (SMILES): CN1CC[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-FIBZFJQZSA-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 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 555.66, ALogP 4.18, HBA 9, HBD 1, PSA 133.87, QED 0.37
Compound (SMILES): O=C(Nc1c2c(nn1-c1cnccn1)CSC2)c1cccc2ccccc12
InChIKey: OFZGCAMFVYIIHV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.44, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCn1ncc2c(C(=O)N(C)c3ccc4nn(C)cc4c3)cc(C3CC3)nc21
InChIKey: FRSXVSWSJYPEGW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.49, HBA 6, HBD 0, PSA 68.84, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1ccnc2ccccc12
InChIKey: SONHRDHLRXQTMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CC1(C)OB(C(NC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: UCWICSYWXORFBE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(Br)cc2)o1
InChIKey: JYZCRNIGLZNAOG-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)cc1
InChIKey: JFUXPGQWZJKTFP-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 550.68, ALogP 4.49, HBA 6, HBD 2, PSA 109.08, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)nn2)cc1
InChIKey: QXJGOWRBPVYBBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 4, HBA 7, HBD 1, PSA 90.01, QED 0.66
Compound (SMILES): c1ccc(CCN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: XPDFZHJPWNNJMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 306.45, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): O=C(O)c1ccc(CCNC(=O)c2c3ccccc3nn2Cc2ccc(F)cc2)cc1
InChIKey: WFENQKJVXWXHTA-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 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 417.44, ALogP 3.89, HBA 4, HBD 2, PSA 84.22, QED 0.48
Compound (SMILES): Cc1ccc2c(CCNc3ccc([N+](=O)[O-])cc3C(=O)O)cn(C)c2c1
InChIKey: CNOCMZIRTIXMIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.38, ALogP 3.75, HBA 5, HBD 2, PSA 97.4, QED 0.52
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccccc2C(=O)O)cc1C(=O)O
InChIKey: RYENWVNLAWKOLV-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: QQRCUPKKZCTUFI-VIFPVBQESA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 1.68, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(C)C(=O)N1CCc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2C1
InChIKey: WZIQNXZXVSVSBT-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 419.53, ALogP 3.39, HBA 5, HBD 1, PSA 74.35, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: GSPNYLJMJDIVDZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.36, ALogP 3.09, HBA 6, HBD 2, PSA 108.37, QED 0.83
Compound (SMILES): N#Cc1ccc(N(CCn2ccc3cc(O)ccc32)n2cnnc2)cc1
InChIKey: NRFAAIDCVGORTP-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 = 3.199 nM (pChEMBL 8.489999771118164)
Descriptors: MW 344.38, ALogP 2.78, HBA 7, HBD 1, PSA 82.9, QED 0.6
Compound (SMILES): C[C@H](O)Cn1cc(F)c([S+](N)([O-])=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)n1
InChIKey: MRIMTLJNTGRFTA-NWKCHQMOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 448.52, ALogP 2.2, HBA 6, HBD 3, PSA 141.48, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c1=O
InChIKey: OWJLSDLYOKGNFO-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 519.37, ALogP 3.51, HBA 8, HBD 2, PSA 131.25, QED 0.39
Compound (SMILES): CC(C)Cn1cc(CNS(=O)(=O)C2CC2)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: YEHXFPXERCAUOI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.53, ALogP 5.56, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N3CCCC(N)C3)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: IJTDKMIMYTYJLI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 453.37, ALogP 4.23, HBA 4, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Cc1ccc(C)c(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: WCEGBBHKNLKVOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.52, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59