lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C\c1ccc(O)c(OC)c1)C2
InChIKey: UKRDEEVGQNHAOL-SDQBBNPISA-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 release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 629.18, ALogP 4.98, HBA 7, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CCC(=O)O)C3C)cc1C#N
InChIKey: DKILHKSDIYORLW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.5, ALogP 4.32, HBA 5, HBD 1, PSA 82.79, QED 0.7
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Cl)cc1
InChIKey: ZUQJQFADPPEZJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.91, ALogP 3.79, HBA 6, HBD 2, PSA 79.27, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: BVQHGFDIIGLBQA-XTORLZRJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1074.25
Compound (SMILES): Cc1cccc(C(CCCc2c[nH]cn2)c2ccccc2)c1
InChIKey: BEVKJDAOKKNLKM-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 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.41, ALogP 4.87, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: ZANHVQHQKHZPQQ-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.65, ALogP 5.4, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(C3CCCN(S(=O)(=O)c4cccc(-c5ccc(C(C)C)cc5)c4)C3)c2)cc1
InChIKey: HYQCGOSZLXOPKA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 717.91, ALogP 6.67, HBA 7, HBD 2, PSA 138.95, QED 0.18
Compound (SMILES): CNCCN(C)Cc1cncc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1
InChIKey: BZIVNKVMNYZMJB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 402.44, ALogP 2.66, HBA 5, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: DBAYOMQZYDSJKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 9103 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): Fc1ccc(-n2cc(COc3ccnc4cc(Cl)ccc34)nn2)c(F)c1
InChIKey: VAUDVBMKUUUSDZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.76, ALogP 4.33, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CNCC5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: XQQOMNLLENOABJ-FXWKYHFRSA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 791.29, ALogP 6.96, HBA 9, HBD 2, PSA 112.74, QED 0.12
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(OC(F)F)cc2)s1
InChIKey: KOFMZHHUBONCMY-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 392.39, ALogP 3.77, HBA 7, HBD 1, PSA 86.23, QED 0.69
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: YVCQXEJBJJGAJK-MFOYZWKCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.34, ALogP 4.04, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-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 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCNc1ccc(C(F)(F)F)c(Nc2c(CC)cccc2CC)n1
InChIKey: SKJCADOMDOUOFV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.39, ALogP 5.4, HBA 3, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCN4CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c4ccccc4)c3)n[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: VBIRDDQMZVGWLL-CYUXUBSPSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in human Jurkat cells pretreated with compound for 4 hrs followed by anti-CD3/CD28 stimulation by ELISA analysis
Measurement: EC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 829.02, ALogP 4.68, HBA 11, HBD 3, PSA 168.87, QED 0.17
Compound (SMILES): CCCCCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: KYZRZGDNPYMLJD-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 445.65, ALogP 7.29, HBA 3, HBD 0, PSA 21.7, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: VXDUEKGEOCMCHV-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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.44, ALogP 3.39, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cccc(-c4ccc(N)nc4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: JUQDFLQRBFMUSV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 473.58, ALogP 3.9, HBA 7, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCC3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: OGZYJJWYZQVPSC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 519.63, ALogP 3.84, HBA 8, HBD 3, PSA 115.48, QED 0.34
Compound (SMILES): Cc1nc2ccc(/C=C/CC(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: SGZYQEHMEGKVMD-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 335.36, ALogP 2.6, HBA 5, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C(=O)NOCc2ccccc2)n1
InChIKey: LEOSZFYMGXKNMJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.4, ALogP 2.8, HBA 5, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIKey: HVCCYRAHPMMFKT-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 599.62, ALogP 6.57, HBA 9, HBD 1, PSA 100.27, QED 0.21
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccc(Cl)cn4)N3)cc21)C(C)(C)C
InChIKey: SCDNTMGYUCWJQI-IPQOISQHSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.92, ALogP 3.78, HBA 5, HBD 2, PSA 92.14, QED 0.67
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1
InChIKey: GGANEDYFSGOLGF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 3.07, HBA 5, HBD 2, PSA 83.03, QED 0.65
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccccn1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ZITMREVLPIJZJF-JQMRRPHZSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 14.69 nM (pChEMBL 7.829999923706055)
Descriptors: MW 451.48, ALogP 4.14, HBA 9, HBD 2, PSA 122.83, QED 0.28
Compound (SMILES): COc1nc(NCc2ccc(F)cc2)cc(C)c1C(=O)NCc1ccc(F)cc1
InChIKey: FGIQSZQFNBHZSO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at Kv7.2/Kv7.3 (unknown origin) expressed in human HEK293 cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.43, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)[C@@H](C)c1cn(C)nc1-2
InChIKey: ZRMMURATFWTDRN-FUPFOCIHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 445.53, ALogP 4.07, HBA 8, HBD 2, PSA 105.04, QED 0.55
Compound (SMILES): Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc34)c21
InChIKey: GQTFJOHRQMWEAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo biochemical assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 469.57, ALogP 5.11, HBA 5, HBD 3, PSA 79.46, QED 0.38
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cc(C(F)(F)F)ccc12
InChIKey: JVWIDOHMLSJWDY-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 548.42, ALogP 4.76, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: ZCQSVTPIFUGZOW-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 266.3, ALogP 3.65, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC3CC3)cc1)n2CCC(C)C
InChIKey: WQLNYWUJHDKKSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.62, ALogP 5.41, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCC(F)(F)C2)cn(C)c1=O
InChIKey: MJNGYBSMQLOFPS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.4, ALogP 2.19, HBA 5, HBD 1, PSA 80.64, QED 0.83
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1)NO
InChIKey: BTCWUCDYSHIDLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 450.45, ALogP 1.42, HBA 6, HBD 5, PSA 139.45, QED 0.3
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(C(F)(F)F)cn1
InChIKey: PWWOVZGPCYCIRH-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 585.55, ALogP 2.72, HBA 10, HBD 3, PSA 171.94, QED 0.24
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: YMPALHOKRBVHOJ-KBMKNGFXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.43, ALogP 2.91, HBA 6, HBD 1, PSA 94.83, QED 0.67
Compound (SMILES): CCn1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: ZEQSVILNXYBCBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 2.5 hrs by ELISA method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.44, ALogP 1.88, HBA 8, HBD 2, PSA 136.23, QED 0.27
Compound (SMILES): CCN(CC)C[C@@H]1CN(C(=O)CO[11CH3])CCN1C(=O)Cc1ccc(C)c(C)c1
InChIKey: GMTTVVKRBMPEKS-YRAQSZOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 389.54, ALogP 1.87, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN(C)CCCO)c3)o2)cccc1-c1ccccc1
InChIKey: QGEHRXIPHCZUNE-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 by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.64, ALogP 5.73, HBA 7, HBD 1, PSA 71.62, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIKey: JSSFSRDUSRBMJE-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 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 707.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.47, ALogP 3.73, HBA 8, HBD 2, PSA 126.18, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: SRCZEDAPLBWSCL-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 602.08, ALogP 5.27, HBA 10, HBD 2, PSA 137.49, QED 0.26
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(F)c2)o1
InChIKey: VBSUAZVPDWCIIG-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC5(COC5)C4)cc3)n2)cc1OC
InChIKey: KVEZNVONDJRLBH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.51, ALogP 2.2, HBA 8, HBD 1, PSA 116.02, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(C)c1
InChIKey: HRAAIJSEKMCMMS-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIKey: SJODBNDWQKERIN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.59, ALogP 5.29, HBA 6, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CCNC3)n2)c1
InChIKey: OWAGTWKYNYBRRD-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 483.42, ALogP 5.17, HBA 7, HBD 4, PSA 86.79, QED 0.36
Compound (SMILES): N=C(N)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)C(=O)C1
InChIKey: OFFVLKVSFHGKGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 1.57, HBA 5, HBD 3, PSA 125.22, QED 0.54
Compound (SMILES): COc1cccc2c(Nc3ccc(N4CCN(C)CC4)cc3)c3ccccc3nc12
InChIKey: QSUPSFCOOLCORC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.51, ALogP 4.89, HBA 5, HBD 1, PSA 40.63, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: WBULGWMUJPRNSR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.51, ALogP 4.76, HBA 3, HBD 3, PSA 94.7, QED 0.4
Compound (SMILES): CN1CC=C(c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)CC1
InChIKey: AIYZRUMFCBLYQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 378.43, ALogP 1.7, HBA 5, HBD 1, PSA 96.6, QED 0.82
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCC(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)CC4)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: NWHXHTQTESHVJT-BMLXFIOCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1808.23
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3cccnn3)nn2)ccc1Cl
InChIKey: AKHXWEWUJFWZAR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCNCC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: TYMXZQXYPJYTEK-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full length BRD4 (unknown origin) transfected in HEK293 cells incubated for 20 hrs measured by NanoBRET BRD4/Histone H3.3 interaction assay kit
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.65, ALogP 3.4, HBA 7, HBD 1, PSA 86.6, QED 0.58
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3ccc(OC)cc3)c(C(F)(F)F)oc2cc1OC(C)=O
InChIKey: LKBXNRKWLHWNKV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.46, ALogP 6.54, HBA 5, HBD 0, PSA 65.74, QED 0.22
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c2)cn1
InChIKey: XGEBOBAOVSOQCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 473.46, ALogP 4.22, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-DWCFMXGVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): CONC(=O)Nc1ccc(-c2oc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: SSCGERKHENZEDU-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 = 13.33 nM (pChEMBL 7.880000114440918)
Descriptors: MW 605.6, ALogP 4.49, HBA 9, HBD 2, PSA 119.97, QED 0.24
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1COC1
InChIKey: FJDRFUYWOVFIPP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.46, ALogP 1.16, HBA 9, HBD 1, PSA 99.21, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)NCCc1ccccc1
InChIKey: QRTYRDXXAQUOGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 607.12, ALogP 4.08, HBA 9, HBD 2, PSA 135.94, QED 0.18
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCC(N(C)C)CC3)nc2)n1
InChIKey: IVNPAWCGLSEMDX-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 566.69, ALogP 3.01, HBA 10, HBD 2, PSA 152.19, QED 0.37
Compound (SMILES): COc1ccc(SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)cc1
InChIKey: KRDUKFLZZKMMPR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.44, ALogP 4.39, HBA 7, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): Nc1c(/N=N/c2ccc(Oc3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: DEYAMXGRRBQMPF-ATXIYDNESA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of XCT (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 668.71, ALogP 8.27, HBA 11, HBD 4, PSA 219.45, QED 0.07
Compound (SMILES): CNC(=O)CNC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: VFDUSKPBBCMWKS-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.42, ALogP 2.38, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): NS(=O)(=O)NCC1CCN(c2n[nH]c(=O)c3ccccc23)CC1
InChIKey: MXKSZOFHBNXHFF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.41, ALogP -0.07, HBA 5, HBD 3, PSA 121.18, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4F)cs3)cc2)c1
InChIKey: RXASYVSWZLZNLU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.56, ALogP 5.2, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2cccc(C(=O)NCCC(=O)O)c2)c(Cl)c1Cl
InChIKey: QZHFBASCUOAOTL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 533.37, ALogP 3.76, HBA 5, HBD 5, PSA 163.61, QED 0.27
Compound (SMILES): O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-YMDFIQGPSA-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 = 4694 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC(=O)O)c(O)c1C(=O)O
InChIKey: VXDLLQMNOWPXIV-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.41, ALogP 3.88, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CN(C)c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc(-c2ccc(C(N)=O)cc2)n1
InChIKey: CJSPWBXQZGERJN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 545.71, ALogP 4.72, HBA 7, HBD 1, PSA 109.49, QED 0.51
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(C)(=O)=O
InChIKey: KGOSNKFSABKICK-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.66, ALogP 3.65, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(N3CCOCC3)c2)cc1
InChIKey: OCQYOIJUXGKTGK-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 349.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(c1ccc2cnc(NC3CCOCC3)cc2n1)N1CCCC1
InChIKey: OAWLZFKIBKIEGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.4, ALogP 2.46, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: PCJSWXIBXCRFJH-NSHDSACASA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.36, ALogP 3.45, HBA 5, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(n2ncc(C)c2Cl)CC1
InChIKey: NYZDWMFGNZAIER-OLZOCXBDSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.86, ALogP 0.32, HBA 5, HBD 2, PSA 110.32, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc(=O)[nH]c2)cc1NCc1ccc(Cl)s1
InChIKey: JVEVUFPGOLFMFM-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2cc3cc(C(=O)O)ccc3s2)CC1
InChIKey: PWFUSYOAUHNIIX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 530.48, ALogP 7.01, HBA 6, HBD 1, PSA 69.81, QED 0.29
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-DXMSMQRWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1cccc(C(F)(F)F)c1
InChIKey: XESMMJYQVOUQGW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 333.31, ALogP 4.09, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCCCC3)nc21
InChIKey: VABPMBUVUJGNLI-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 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.46, ALogP 4.2, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CN1c2ccccc2[C@@H](N)C12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: PZXUYIASMXTWMD-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.58, ALogP 3.32, HBA 8, HBD 2, PSA 103.09, QED 0.46
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C)c(Cl)c3cccnc23)cn1
InChIKey: ZELXHOCJMVBKRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.01, ALogP 5.16, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): COC[C@@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-OAHLLOKOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1-c1ccccc1)Nc1nccs1
InChIKey: PHTIZDJTCHYVDE-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.46, ALogP 2.36, HBA 9, HBD 1, PSA 102.66, QED 0.41
Compound (SMILES): [18F]CCCc1cncc(OC[C@@H]2C=CCN2)c1
InChIKey: QJINNXHOTNMTQO-IYRXDBEKSA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 236.29, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: KOZNFQBNKITETG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2Cl)o1
InChIKey: QBYBAQWBSASMTL-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(C#N)cc4)cs3)N=C2C)cc1
InChIKey: VOJXXSILBHZWMS-YBFXNURJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.47, ALogP 4.27, HBA 7, HBD 0, PSA 95.65, QED 0.46
Compound (SMILES): COCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: JYCQSYBSMIPDLR-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.92, ALogP 4.58, HBA 7, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RAMQOEBTONSQRF-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 472.5, ALogP 2.4, HBA 7, HBD 3, PSA 160.7, QED 0.3
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccnc3nccn23)s1
InChIKey: PTKDLXGCSJTIDM-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 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: NXHRNCFDIIEYII-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 416.3, ALogP 6.83, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): COc1cn([C@@H](CC2CCC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: BXIDJSNINHKLLQ-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.96, ALogP 5.12, HBA 6, HBD 2, PSA 121.42, QED 0.44
Compound (SMILES): OCCN1CCN(c2cccc3c2ccn3Cc2ccccc2F)CC1
InChIKey: OOIGPNAPNDXHFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.44, ALogP 2.94, HBA 4, HBD 1, PSA 31.64, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc2ccccc2c1
InChIKey: PRMAAJZJEODIFN-BQYQJAHWSA-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 566.62, ALogP 3.46, HBA 9, HBD 3, PSA 159.05, QED 0.22