lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)N(C)Cc1ccccc1
InChIKey: SIMRSJVFCHAZTQ-UHFFFAOYSA-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 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 546.63, ALogP 2.9, HBA 9, HBD 3, PSA 149.4, QED 0.23
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4=Cc5ccc(OC(F)(F)F)cc5OC4)ccc3C2=O)C(=O)N1
InChIKey: XSQZMTIDRIDBJN-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.42, ALogP 2.76, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): NC(=O)c1nc(CC(=O)O)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: FPKBPXRIASWOMN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.27, ALogP -0.17, HBA 6, HBD 3, PSA 143.96, QED 0.61
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NN4CCCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SEEZEQABSNHWCW-KSVNGYGVSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -0.45, HBA 11, HBD 4, PSA 156.58, QED 0.42
Compound (SMILES): COc1cccc(Cn2nc(CNCc3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: WBDSFNGBTVLRJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 639.15, ALogP 7.29, HBA 9, HBD 1, PSA 88.89, QED 0.15
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2cccc(F)c2)c(CC2CCCCC2)c1
InChIKey: DYAVDKKZSJQYJD-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 512.52, ALogP 6.28, HBA 4, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: TXIWHUPIUUZFFK-PMWRKVJASA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR ligand binding domain assessed as biotinylated Src1 peptide recruitment incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.69, ALogP 4.46, HBA 5, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(Nc3ccc(NC(=O)CCl)c(N4CCOCC4)c3)cc2)ncc1F
InChIKey: UDKJLQQGAYDCMC-AFMDSPMNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.11, ALogP 5.53, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: IOLFSHJGFHHJSW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.4, ALogP 3.29, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Cc1ccc2nc(C(=O)Nc3cnc4n3CCCC4)cn2c1
InChIKey: NQCRWBUTLRGUFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.35, ALogP 2.43, HBA 5, HBD 1, PSA 64.22, QED 0.79
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3)no2)CCCN1c1ccc(F)cc1
InChIKey: PNDFVCZIYCTJTR-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 = 2813.3 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.38, ALogP 4.18, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCNCC1
InChIKey: RCTKPVIQGCCIMM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.43, ALogP 0.29, HBA 8, HBD 3, PSA 122.47, QED 0.69
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C)c2)=C1C
InChIKey: LNBIXZUVTRWYMU-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: OCGPMALGLNABTO-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.69
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(C)C(=O)OC(C)(C)C
InChIKey: NODBEGACUDBBAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.34, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CN(c1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1)S(C)(=O)=O
InChIKey: GXXKUOJUMOVSPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 607.74, ALogP 3.68, HBA 11, HBD 1, PSA 140.04, QED 0.19
Compound (SMILES): Cc1cc(Br)c(F)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: ORDYLCIKMAWANK-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 463.33, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Nc1cnc(-c2cc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)c2)cn1
InChIKey: DBPZKAMZGWPLTD-MOQPVCNJSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.43, ALogP 1.7, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc2cnccc2c1
InChIKey: ANFUFDGYKFRFDC-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 159.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC(C)(O)C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: AHXIFSMHNTVVRM-GQCTYLIASA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 382.36, ALogP 1.46, HBA 5, HBD 1, PSA 79.31, QED 0.8
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: GPWXFLOMGJCAJZ-AQHRCUNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometry analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.38, ALogP 2.92, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cccc(C(F)(F)F)c4)C3)C[C@H]2N1
InChIKey: OWFXPUZMTTYAKH-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.42, ALogP 2.28, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccoc2)s1
InChIKey: UTMHFRYTGWZOOC-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 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)O[C@@H](C)c1ccccc1
InChIKey: DZOQSSRBOZUSTP-SFHVURJKSA-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 547.62, ALogP 3.8, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WUONIMKQOGQBCY-SIWUJPBOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 297.31, ALogP 3.63, HBA 5, HBD 2, PSA 83.28, QED 0.38
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: AHGDKLLUUUBPLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 879.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 528.41, ALogP 6.98, HBA 5, HBD 2, PSA 62.19, QED 0.38
Compound (SMILES): O=C(CN(Cc1ccco1)Cc1c[nH]c2ccccc12)Nc1ccccc1
InChIKey: QVJXXOAZYRJNLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.43, ALogP 4.4, HBA 3, HBD 2, PSA 61.27, QED 0.51
Compound (SMILES): COC(=O)c1cc2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: MZMLWVPGAQICHX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 267.28, ALogP 3.75, HBA 3, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F
InChIKey: MVQCEAOGAKVDKG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.35, ALogP 2.79, HBA 4, HBD 2, PSA 84.08, QED 0.68
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: GAOIEHOGOMINPC-MHZLTWQESA-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 562, ALogP 5.11, HBA 7, HBD 3, PSA 124.7, QED 0.22
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: GKSAUYOCWFXUSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 659.62, ALogP 4.34, HBA 11, HBD 2, PSA 132.61, QED 0.17
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccccc1F
InChIKey: VQZLVIVLRSMLED-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.33, ALogP 3.31, HBA 6, HBD 3, PSA 95.58, QED 0.47
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ncccc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: JZRKLIAHPWSPKZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.33, ALogP 4.63, HBA 9, HBD 0, PSA 91.11, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2cc(C#N)ccc2F)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: MMYJAFMORCSLBC-FYSMJZIKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.49, ALogP 3.52, HBA 4, HBD 2, PSA 110.5, QED 0.55
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCO)c1nnc(C)n1-2
InChIKey: DHJBCEVAMQVGRX-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.96, ALogP 3.3, HBA 7, HBD 2, PSA 92.4, QED 0.63
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc4nn(C)cc4c3)cc(C3CC3)nc21
InChIKey: OYSDMQAUXHHEFN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.45, ALogP 4.03, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XCHNRYVXGNSPQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.54, ALogP 5.18, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN[C@@H](CO)C(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: AAJMOHIHVOUUDE-QHCPKHFHSA-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 by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 505.6, ALogP 4.45, HBA 8, HBD 3, PSA 117.71, QED 0.24
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(C)(C)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZLSHESUSBQPONM-BYZAXBFFSA-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 470.53, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2CCCc3c2[nH]c2ccc(F)cc32)CC1
InChIKey: DRJLQLJKDOMDOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 15N-labeled recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by saturation transfer difference HSQC NMR analysis
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 401.53, ALogP 4.92, HBA 3, HBD 2, PSA 57.36, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5C[C@H]6C[C@@H]5CO6)nn34)cc12
InChIKey: SNQYZBOKCGMIJQ-ZIAGYGMSSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 346.39, ALogP 2.56, HBA 6, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3ccccc3C2=O)C2(CCCC2)C1
InChIKey: QGSBFNGNCGMASB-LYZGTLIUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.64, ALogP 4.77, HBA 3, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cnccn2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: BAWHYVGYKDAMEF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.53, ALogP 3.36, HBA 6, HBD 2, PSA 113.94, QED 0.59
Compound (SMILES): Cc1c(C#N)cccc1-c1nc(N)nc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)c1F
InChIKey: GMXZWNYWKUTVFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.52, ALogP 4.15, HBA 7, HBD 2, PSA 117.82, QED 0.45
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: VRIDLWGNCJTCSL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 462.62, ALogP 5.26, HBA 5, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: KVCTUOTULFCNKM-QFBILLFUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 392.4, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(Cl)cccc2OC(F)F)s1
InChIKey: HPDZKJWDWLSFSR-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 6.699999809265137)
Descriptors: MW 426.83, ALogP 4.42, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): O=C1c2ccccc2CCC1CCc1ccncc1
InChIKey: QQZBEORDIJCZRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4698.94 nM (pChEMBL 5.329999923706055)
Descriptors: MW 251.33, ALogP 3.46, HBA 2, HBD 0, PSA 29.96, QED 0.84
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2C)cc1
InChIKey: DWGRAHWGPZLJTI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.35, ALogP 4.24, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(C(=O)NC(C)(C)c3cncc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: SDGOATANFSPOOV-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 514.58, ALogP 3.43, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): Fc1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: SBOIMAYMASSMET-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.56, ALogP 6.48, HBA 4, HBD 1, PSA 33.73, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOC3(c4ccccn4)CCOCC3)CC2)n1
InChIKey: CQDDNQVYYAJBQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.5, ALogP 3.73, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): O=C(O)C1Nc2c(I)cc(Br)cc2C2C=CCC12
InChIKey: TXKGYCZDDMFFLJ-UHFFFAOYSA-N
Target: DNA adenine methylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEE8
Assay: Inhibition of recombinant N-terminal 6-His tagged Escherichia coli DAM using ODN1 and ODN2 as substrate incubated for 20 mins in presence of S-adenosyl-L-methionine by high-throughput FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.04, ALogP 3.59, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Nc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: OXRQQRAHIFOCCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.56, ALogP 4.47, HBA 7, HBD 3, PSA 101.54, QED 0.37
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: KCPXRJYMKKXVLF-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.63, ALogP 5.91, HBA 7, HBD 0, PSA 68.96, QED 0.25
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccnc(F)c1F
InChIKey: QPNHREHPEFIKQI-AATRIKPKSA-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 552.54, ALogP 2.58, HBA 9, HBD 3, PSA 159.05, QED 0.2
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CC[C@H]3CCCCN3)CCN42)c1C(F)(F)F
InChIKey: UPDVRCOZCMBMAW-FSSWDIPSSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 703.21, ALogP 5.06, HBA 10, HBD 2, PSA 121.97, QED 0.35
Compound (SMILES): NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCOC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BIOOSWGGEOOSLM-AKONZDDMSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 676.67, ALogP -4.68, HBA 20, HBD 8, PSA 320.04, QED 0.06
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: GWBZJXWWOLSGBX-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.52, ALogP 2.9, HBA 7, HBD 1, PSA 84.01, QED 0.41
Compound (SMILES): C#CCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(NC(=O)CCCCc5cc5=O)c4)n3)c(OC)c2)CC1
InChIKey: GJXOPGLSLPNZSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 643.14, ALogP 5.32, HBA 9, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): Cn1ncc2c(NC(C)(C)C(F)(F)F)nc(NC[C@H](N)c3cccc(C#N)c3)nc21
InChIKey: VNVYDRLIVPMZCW-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.43, ALogP 3.1, HBA 8, HBD 3, PSA 117.47, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1CC(=O)Nc1ccc(CS(=O)(=O)NC(=O)CCCCCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)cc1
InChIKey: NADURLAGYWXNIO-HCCHTLIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 677.87, ALogP 4.27, HBA 8, HBD 3, PSA 150.7, QED 0.14
Compound (SMILES): COc1cccnc1S(=O)(=O)/C=C/c1ccccc1F
InChIKey: ODMLVXPLVSWTDZ-CSKARUKUSA-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 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.32, ALogP 2.67, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 746.3, ALogP 7.66, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): O=C(O)C1=CCS[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N12
InChIKey: TWDVGIPZJOAWMX-CRAIPNDOSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 42090 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.75, ALogP 3.26, HBA 6, HBD 2, PSA 109.08, QED 0.57
Compound (SMILES): Nc1nn(-c2cccc(Cl)c2Cl)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: JLEWAEJZACTUQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 421.24, ALogP 2.21, HBA 7, HBD 4, PSA 135.16, QED 0.37
Compound (SMILES): Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: WIDJSDHCGTVXAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC)s1
InChIKey: HBOWDZGWNRMJGV-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 6.699999809265137)
Descriptors: MW 404.88, ALogP 4.22, HBA 7, HBD 1, PSA 86.23, QED 0.66
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCc2cccc(c2)C[S+](C)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ONQIZIBCFHJFOB-BJVBDNACSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2045.6
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCCCCNc1c3c(nc4ccccc14)CCCC3)=CC2=O
InChIKey: VUEZWIALQTZWIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 240 sec by spectrophotometer based Ellman's method
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.55, ALogP 3.86, HBA 6, HBD 3, PSA 103.95, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCC(N(C)C)CC1
InChIKey: RUBHVRJSCRCHHH-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.14, ALogP 5.87, HBA 8, HBD 1, PSA 75.52, QED 0.3
Compound (SMILES): Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)nc(C3CN(C(=O)C4=CCC4)C3)nc21
InChIKey: MAALNNWDTHSDCS-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.4, ALogP 3.57, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4
InChIKey: QBCFDACIVWDCSD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.45, ALogP 5.5, HBA 1, HBD 3, PSA 60.68, QED 0.33
Compound (SMILES): Cc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3ccccc3)c2)c1
InChIKey: QPVKICIGNRWKJE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 358.4, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): N#Cc1ccc(CC(c2ccc3cc[nH]c3c2)n2ccnn2)cc1
InChIKey: VYUZVWFVNVXVGJ-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 = 93.76 nM (pChEMBL 7.03000020980835)
Descriptors: MW 313.36, ALogP 3.46, HBA 4, HBD 1, PSA 70.29, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc3[nH]c(=O)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: PKHPEZFIGQDOJR-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.4, ALogP 3.05, HBA 4, HBD 1, PSA 59.79, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIKey: LMZDGPKOIXDSQJ-FQEVSTJZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 564.31, ALogP 6.65, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccc(O)cc1O
InChIKey: NNDNLJHACBUCEH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.79, HBA 4, HBD 3, PSA 78.25, QED 0.65
Compound (SMILES): Cc1noc2cc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)ccc12
InChIKey: YTSAMYRPQGZLFD-ZDUSSCGKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 389.46, ALogP 4.25, HBA 5, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC1CCCC1
InChIKey: CFUVGMXXDOHZSS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 313.6 nM (pChEMBL 6.5)
Descriptors: MW 427.23, ALogP 3.28, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
InChIKey: BNXCWWNDNKACGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC1 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.62, ALogP 5.27, HBA 7, HBD 2, PSA 108.89, QED 0.23
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1cc(C)ccc1C(C)C.[Na+]
InChIKey: PIKRNLZZEQBLDP-UHFFFAOYSA-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 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 468.51, ALogP 7.29, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): C#CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ULROVXUZNGIJND-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 385.51, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): O=c1[nH]c2sc(-c3ccc(Cl)cc3)cc2c(=O)n1O
InChIKey: FLHSZVGHNVLEEJ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(C(=O)OC)cc2)nn1
InChIKey: GLNZSAPOXJQJFV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.85, ALogP 4.22, HBA 6, HBD 0, PSA 66.24, QED 0.57
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KANSWVHESNLPHW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.71, ALogP 6.05, HBA 8, HBD 0, PSA 86.97, QED 0.27
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: NAZNNIPXYUKZQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCN(C)C)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IHFBYEGMDFYMHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 555.57, ALogP 2.7, HBA 11, HBD 1, PSA 132.43, QED 0.29
Compound (SMILES): CCCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: WJLHLEJXWGIKDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): CCCCOc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: AYCHXJNUZUBUCI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 2.91, HBA 9, HBD 2, PSA 109.34, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2cccc(F)c2F)nc2cc(O)c(O)c(O)c12
InChIKey: JFUCILQOTHBIKY-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.22, ALogP 1.99, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O
InChIKey: DTNFOVAOPUWXLQ-YFNBXRJXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 4381.78
Compound (SMILES): COC1CCN(c2ccc(Nc3ncc4c(n3)CN(c3cnc5c(c3C)NCCO5)CC4)cc2)CC1
InChIKey: YMEFODZSORZQKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.61, ALogP 3.91, HBA 9, HBD 2, PSA 87.67, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc3[nH]ncc3c2)CC1
InChIKey: JLWQVIQNNAKUAL-DUXPYHPUSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.39, ALogP 2.28, HBA 6, HBD 1, PSA 100.65, QED 0.63
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC[C@@H](F)C2)C(=O)N1
InChIKey: DWNACCFSKNIAKQ-OHXOMFROSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 661.7, ALogP 3.04, HBA 6, HBD 3, PSA 120.08, QED 0.41