lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(Cl)c(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)cc2C1
InChIKey: GKZGOGAZTUZSML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.13, ALogP 5.4, HBA 8, HBD 3, PSA 119.14, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: KUTWXARHYVRPGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7336 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.41, ALogP 2.09, HBA 7, HBD 3, PSA 103.27, QED 0.44
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-PMACEKPBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)C1CCCCC1
InChIKey: LALRULPGQVWUTD-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.62, ALogP 3.17, HBA 8, HBD 3, PSA 146.16, QED 0.35
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4ccc(F)cc4)cc23)c1
InChIKey: LYGJWKDBGBTLQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CC1(C(=O)n2nc(-c3ccccn3)cc2NCc2ccc(Cl)s2)CCCCC1
InChIKey: NHUGECHKFNXYQV-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 414.96, ALogP 5.88, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: CHAABZXWCNJZLF-SFHVURJKSA-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 = 790.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.02, ALogP 5.07, HBA 6, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): CCCCCOc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: QVNOTXYAIFRAJF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.62, ALogP 5.21, HBA 6, HBD 0, PSA 64.01, QED 0.37
Compound (SMILES): O=C1CCN(c2ccccc2)C(=O)N1
InChIKey: IYBINJWRHRKLTJ-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 190.2, ALogP 1.13, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): COc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc1-c1scnc1C
InChIKey: KZRRXSANMCECCY-QMHWCDLVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 553.69, ALogP 2.54, HBA 8, HBD 3, PSA 144.65, QED 0.46
Compound (SMILES): CCCC1CCC(C2CCC(=O)C(C(=O)CC(C)=O)C2)CC1
InChIKey: ZRCGNUYHTRBDKY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 306.45, ALogP 4.13, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CSc1nc(O)c(C(=O)Nc2ccc(-c3cnn[nH]3)cn2)c(=O)[nH]1
InChIKey: FBGNSLBNIOMXSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.34, ALogP 0.63, HBA 8, HBD 4, PSA 149.54, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: IHCYCUFHJCZBJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 95.67 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): N#Cc1ccc(C(Cc2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIKey: CSUDXHDOYGPUGX-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 = 2.799 nM (pChEMBL 8.550000190734863)
Descriptors: MW 369.41, ALogP 1.56, HBA 7, HBD 1, PSA 123.89, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PWURQDBQWJRRNW-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 318.4, ALogP 1.61, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@@H]3CCC[C@@H](O)C3)s2)cn1
InChIKey: IMFMQSPYMLRGSU-VXGBXAGGSA-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 511.94, ALogP 4.49, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5cc(F)cc6[nH]ncc56)nn4)cn3c2)CCC1
InChIKey: YWAMYMCVMGPCGI-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 = 7.838 nM (pChEMBL 8.109999656677246)
Descriptors: MW 446.49, ALogP 2.66, HBA 8, HBD 3, PSA 108.95, QED 0.35
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccn1
InChIKey: IEADHMJRALIYQQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.53, ALogP 2.63, HBA 5, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): Nc1ccc2c(=O)n(-c3ccccc3)[se]c2c1
InChIKey: CZZILQYTMHTMTC-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 289.2
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: SKZPBQOOWMWEMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.37, ALogP 4.49, HBA 5, HBD 3, PSA 104.82, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
InChIKey: DRJXTCOUXODJPY-BSRVYZCGSA-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.96, ALogP 7.65, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Cc1cn(C)c2ncc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)cc12
InChIKey: LFMPMMVWRYQZMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.45, ALogP 4.12, HBA 4, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: KZJIIZNQQZNUKU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCC(F)(F)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KIYOXXNGGPVDMZ-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 480.52, ALogP 3.19, HBA 7, HBD 2, PSA 92.8, QED 0.42
Compound (SMILES): Cc1cc(-c2cc3c4c(c2)n(Cc2ccccc2)c(=O)n4CCO3)cn(C)c1=O
InChIKey: QTVSDAUHDJBCAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.44, ALogP 2.92, HBA 6, HBD 0, PSA 58.16, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCc3ccc4c(c3)OCO4)cc2O1
InChIKey: XKRWTGUZQTWXFX-MRXNPFEDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.47, ALogP 2.73, HBA 7, HBD 2, PSA 86.25, QED 0.64
Compound (SMILES): Cc1ccccc1/N=N\c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: ZDXDUWLBWVWDJI-ZIADKAODSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIKey: KXPWKGJRRAYUJU-KQLGDFJMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 606.68, ALogP 2.11, HBA 12, HBD 5, PSA 160.58, QED 0.16
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: YWNLCYJVHYWGKX-SNVBAGLBSA-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 465.89, ALogP 3.52, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BVQMSPDEHVTJLZ-JPLXVROMSA-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 460.45, ALogP -2.05, HBA 12, HBD 6, PSA 216.66, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: MKQUHBZRXFFTEF-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.3, ALogP 2.85, HBA 4, HBD 0, PSA 62.74, QED 0.7
Compound (SMILES): Cc1ccccc1-n1ncc2c(C(=O)NCCN3CCN(C)CC3)cc(-c3ccccc3)nc21
InChIKey: JKHIOTVCAIDZKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Cc1nc2cc(-c3cc[nH]n3)c(NC(=O)c3cccc(C(F)(F)F)n3)cc2n1C
InChIKey: XYHNIXWLZJJZRG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 400.36, ALogP 3.94, HBA 5, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: JRPUDFWTXVGJTP-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.39, ALogP 1.75, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N[C@@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: IOYNOFSUGVAHJZ-UNTBIKODSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.89, ALogP 4.67, HBA 4, HBD 2, PSA 41.88, QED 0.54
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1cccc(C(F)(F)F)c1
InChIKey: NGIZORIGKBKMTP-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)[C@@H](F)C2
InChIKey: RBKUARNZLBUCAG-CMPLNLGQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.82, ALogP 3.54, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): c1ccc(-c2cccc3c2CCN3c2ncnc3cc(CNC4CCOCC4)cnc23)cc1
InChIKey: PMGJZKNGKDJLPS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.55, ALogP 4.65, HBA 6, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: QRYISIPABXJVOQ-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 3xFLAG-HA-tagged wild-type human ENL YEATS domain using biotinylated peptide as substrate preincubated for 15 mins followed by substrate addition and incubated for 30 mins by TR-FRET Assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(-c3cccc(O)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: HNEZIZNFSQAJCL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.5, ALogP 3.53, HBA 7, HBD 3, PSA 93.2, QED 0.47
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3cc(O)ccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: BMRSEOGNDPWJDU-IHPCNDPISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.56, ALogP 3.33, HBA 5, HBD 3, PSA 111.73, QED 0.6
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)Nc1ccc(CC(=O)NO)cc1
InChIKey: IZXWFMLZEVIDQU-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 480.53, ALogP 3.54, HBA 7, HBD 3, PSA 121.5, QED 0.29
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: PESFGYYNBLHZAJ-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.57, ALogP 3.11, HBA 9, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(=O)N(CCCCCC(=O)NO)c3ccccc3S2(=O)=O)cc1
InChIKey: NDFSNVFVPNHHLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53 pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430.53, ALogP 3.31, HBA 5, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(OC)cc2)cc1.[I-]
InChIKey: QITDBDJANGZFJR-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.51, ALogP 5.12, HBA 2, HBD 0, PSA 18.46, QED 0.44
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BMPSOKZAIFFMLK-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 534.47, ALogP 1.68, HBA 8, HBD 2, PSA 110.35, QED 0.54
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCC[C@H]1CO
InChIKey: ACESWRXKALYOHH-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 447.41, ALogP 3.93, HBA 6, HBD 1, PSA 88.69, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(OC2CCCCCC2)ncn1
InChIKey: JPVCQKZMWICEDU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.59, ALogP 3.71, HBA 8, HBD 4, PSA 120.09, QED 0.38
Compound (SMILES): CC(C)c1cc(NC2CNC2)n2nccc2n1
InChIKey: XNMZTEVGZPDETE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 231.3, ALogP 1.24, HBA 5, HBD 2, PSA 54.25, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-JAUZHHQJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: FVOUSDVMDFBSSZ-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 2, PSA 99.69, QED 0.53
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIKey: LWCJLJUCPQVMJV-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 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.53, ALogP 4.53, HBA 7, HBD 1, PSA 93.37, QED 0.42
Compound (SMILES): CN1CCC(O)(c2cn(-c3cccc(-c4nc(C(N)=O)c5ccccc5n4)c3)cn2)C1=O
InChIKey: QVNPMMHWQZFXSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of auto-phosphorylation of human GST-tagged NIK/MAP3K14 measured for 2 hrs by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP 1.63, HBA 7, HBD 2, PSA 127.23, QED 0.51
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)CCO3)C(=O)N1
InChIKey: JNTIINGGIOJIMW-CCAPLTMGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 343.43, ALogP 2.1, HBA 5, HBD 2, PSA 71.95, QED 0.78
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccncc5)c4)C3)c2)CC1
InChIKey: DFGYNWXOOARXIV-QHCPKHFHSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 484.6, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.6
Compound (SMILES): CN1CCn2c(nc3ccc(-c4cc5cnc(N6CCCC6)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
InChIKey: AKTBTGDIQGTSLJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.58, ALogP 4.44, HBA 9, HBD 0, PSA 81.31, QED 0.32
Compound (SMILES): CCOC(=O)COc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: SEYRFWCGCDMTOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.88, ALogP 3.66, HBA 8, HBD 3, PSA 128.46, QED 0.43
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: ICLLWFINSIBDSL-HNAYVOBHSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.56, ALogP 5.01, HBA 7, HBD 1, PSA 84.71, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: GZCWHTFSDRFJHZ-UHFFFAOYSA-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 for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5031 nM (pChEMBL 5.300000190734863)
Descriptors: MW 537.71, ALogP 2.73, HBA 9, HBD 2, PSA 117.86, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(Cl)c1
InChIKey: ISWXMZDQBRILME-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 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccc(C(F)(F)F)cc1
InChIKey: LLWYQEAZQZXULI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 493.87, ALogP 5.61, HBA 5, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): C/C(C(=O)O)=C(/C)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PWYJYZRHWUKWOZ-BUHFOSPRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.36, ALogP 4.89, HBA 3, HBD 1, PSA 63.33, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3c(F)cc(F)cc3Br)C2)nc1
InChIKey: FIFHTBRNDHDQRL-SNVBAGLBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.3, ALogP 2.17, HBA 5, HBD 3, PSA 117.42, QED 0.63
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccccc1F
InChIKey: DCQPHSDJHBWTGO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.31, ALogP 3.34, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COc1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1OC
InChIKey: JYBUBUYCZWKGSJ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.52, ALogP 4.46, HBA 6, HBD 1, PSA 94.53, QED 0.63
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(C#N)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: QOHRESGZAFPFTN-OAHLLOKOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.86, ALogP 3.31, HBA 5, HBD 1, PSA 76.8, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)cc(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: CJTHFXREMNVLPK-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: GIJILHZSLVYEGN-CWXBSWOFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant by Western blot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1376.56
Compound (SMILES): Cc1cc(Cl)cc(O)c1-c1ccc2oc(N[C@H]3CCCN4CCC[C@H]34)nc2n1
InChIKey: UCKOHOPIDWSTEP-GOEBONIOSA-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 for 3 hrs followed by nigericin addition and measured after 1 hr by resazurin dye based microplate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 398.89, ALogP 4.6, HBA 6, HBD 2, PSA 74.42, QED 0.67
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC[Se]Cc3ccccc3)n2)CC1
InChIKey: HPVLKKJXKKJFTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.41
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: FEAJNCPPXMPQES-GRXQJBFDSA-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 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): O=C(NC1CCCNCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: KVXSQZZAGHGMFE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.56, ALogP 4.59, HBA 7, HBD 3, PSA 97.4, QED 0.47
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C(C)C)c2c1CCCC2
InChIKey: ZMNRYWUWLJMKBM-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 523.64, ALogP 4.87, HBA 5, HBD 3, PSA 104.68, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: IFQCTEUJHFYESR-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 534.56, ALogP 4.96, HBA 5, HBD 2, PSA 105.33, QED 0.38
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1
InChIKey: BRMQEPNJBAVGIA-UHFFFAOYSA-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 pre incubated for 3 hrs followed by nigericin addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 <= 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 443.57, ALogP 2.77, HBA 6, HBD 2, PSA 96.33, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccccc2F)nc2cc(O)c(O)c(O)c12
InChIKey: GOLXHOVKKWOHBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 288.23, ALogP 1.85, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2cc(Br)c(CN3CCCC[C@H]3C(=O)O)cc2C1=O
InChIKey: OXAPMLZLFNWAFT-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.42, ALogP 5.66, HBA 4, HBD 1, PSA 77.92, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: WTTWGJPVLDQEOW-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [I125] NDP-alpha-MSH from human MC1R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 765.8, ALogP 0.79, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nc2ccccc2s1
InChIKey: QOEQUVLKYYPFDY-AWEZNQCLSA-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 359.48, ALogP 3.75, HBA 5, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): [O-][n+]1cc(O)cc(CCCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: PBTZSYYQLNLMLB-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 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 331.72, ALogP 3.87, HBA 2, HBD 1, PSA 47.17, QED 0.68
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(F)(CC)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: XJXPSDUJARNZBS-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 501.54, ALogP 2.84, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KLPVYZWFEJCDBN-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 479.5, ALogP 0.36, HBA 11, HBD 4, PSA 162.57, QED 0.31
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: FXSGEOMFUMJYFF-KYJUHHDHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 827.84, ALogP 6.23, HBA 8, HBD 3, PSA 160.45, QED 0.12
Compound (SMILES): CNc1nc(Cl)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: PYSUNPAOADKPGK-CIQYLNAISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.89, ALogP 2.22, HBA 9, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(F)n2)CC1)c1c(F)cccc1Cl
InChIKey: LURNGYIXKFSOLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.96, ALogP 5.42, HBA 6, HBD 1, PSA 67.35, QED 0.31
Compound (SMILES): C[C@H]1COc2cn([C@@H](CC3CCCCO3)C(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc2-c2c(ccc(Cl)c2F)C1
InChIKey: XSQAIMYMMFHVBE-JMBMXREFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 568.05, ALogP 5.12, HBA 6, HBD 2, PSA 112.65, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCNC2)c2ccccc12
InChIKey: HPEBWNUVJZJWMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.57, ALogP 3.68, HBA 4, HBD 3, PSA 87.3, QED 0.55
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3cccc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: WWGJHMWFJFCFNF-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 499.57, ALogP 4.11, HBA 7, HBD 2, PSA 123.17, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1C=C(c2c3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c4c2CCC4)CCC3)CCC1
InChIKey: OIGUGUSKLMQTKS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 585.72, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.43
Compound (SMILES): CC(C)c1cc(N[C@@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: CEWWVKCNKXKZPU-WDEREUQCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 259.36, ALogP 2.14, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1OCC2
InChIKey: LXIYQNKIZWYBSD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.3, ALogP 2.63, HBA 5, HBD 2, PSA 90.55, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: YLYKYDYPFQHPEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 509.39, ALogP 7.38, HBA 6, HBD 2, PSA 97.23, QED 0.28
Compound (SMILES): O=C(O)c1nccn1CCc1cccc2ccccc12
InChIKey: UEKLXEJUNJYXDF-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 = 74760 nM (pChEMBL 4.130000114440918)
Descriptors: MW 266.3, ALogP 2.98, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: OLDGFGUJILKAPW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 428.3, ALogP 4.98, HBA 5, HBD 3, PSA 104.31, QED 0.53
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: DDBYNIDRHBNGHN-FQKKHWMFSA-N
Target: CD99 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P14209
Assay: Binding affinity to N-terminal biotin-tagged recombinant human CD99 extracellular domain (23 to 122 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.73, ALogP -0.79, HBA 10, HBD 4, PSA 182.91, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(N3CCOCC3)nc2)s1
InChIKey: NMPNESCJMSUKSJ-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 413.46, ALogP 1.8, HBA 10, HBD 1, PSA 115.25, QED 0.67
Compound (SMILES): CCc1cc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c(OC)cn1
InChIKey: SYULBGKQVLJPMH-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 385.45, ALogP 3.14, HBA 8, HBD 1, PSA 99.12, QED 0.7