lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: APDIAPDMABYGPA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 425.34, ALogP 7.04, HBA 3, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): Nc1cc(-c2ccc3c(CCc4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DRZFXRIPXQOBTI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 431.52, ALogP 3.96, HBA 5, HBD 2, PSA 80.06, QED 0.48
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)NC3CC3)C2)nc2ccccc12
InChIKey: FKBAURFSOLZVOD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.51, ALogP 2.74, HBA 6, HBD 2, PSA 91.63, QED 0.5
Compound (SMILES): CN1CCC(F)(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GBDUILDNHJYXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.43, ALogP 3.17, HBA 7, HBD 1, PSA 82.66, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: DIOKGADCIOUVSO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 220.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.27, ALogP 5.38, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CN(C)C1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: CBQLYMRVHKYPQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1c(Cl)cccc1Cl
InChIKey: XPAXVYUXYCMSNQ-JQCCMMCKSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 643.41, ALogP 7.91, HBA 3, HBD 2, PSA 67.43, QED 0.27
Compound (SMILES): Cc1c(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cnn1C(C)C
InChIKey: BRJJAZDVARYPDY-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.49, ALogP 4.89, HBA 6, HBD 3, PSA 83.45, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(C7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: GNAKXILEQHNLRQ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 8.28, HBA 7, HBD 2, PSA 93.96, QED 0.17
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC(F)(F)C3)n2)C1=O
InChIKey: YMTDFCAOLWRLSM-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.26, ALogP 2.2, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)c(OC)c1OC
InChIKey: BNEQMZPMCNZKNZ-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 817.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): COc1ccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)c(OC)c1
InChIKey: IYWRWRJXJSSFQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): COc1cccc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n1
InChIKey: YCUUGBSTCXQISY-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.43, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.49
Compound (SMILES): CCC1=C(CC)/C(=C/NC2CCCCC2)N=C1c1ccc(C)[nH]1
InChIKey: NLMXJHXBAVOWBA-UYRXBGFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Whole cell patch clamp assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.47, ALogP 5.01, HBA 2, HBD 2, PSA 40.18, QED 0.79
Compound (SMILES): Cc1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)cc1
InChIKey: QPIXGMSXNXJLRS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531, ALogP 7.09, HBA 4, HBD 1, PSA 53.43, QED 0.26
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2cccc(c2)OCCCOc2cc1ccc2C
InChIKey: LKPLTJBLOVEPTA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.56, ALogP 3.6, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)NCCC3CCCCC3)C2)c(F)c1
InChIKey: XPBJYLATMBQVFA-VPUSJEBWSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.73, ALogP 3.83, HBA 5, HBD 3, PSA 116.3, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2N[C@H]2CCCc3ccccc32)c1O
InChIKey: WIDNZNWUVGXRFF-HNNXBMFYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 515.98, ALogP 3.86, HBA 10, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: QNDHFKBAPXKMKF-IVBVTWBMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): COc1cc2sc(C(=O)N[C@@H](CC(=O)O)C(N)=O)c(F)c2cc1OC
InChIKey: UZCYQNSUDVLXSN-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.36, ALogP 1.12, HBA 6, HBD 3, PSA 127.95, QED 0.67
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: KSHLXFPMQWAUON-UAHYGDRYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 680.84, ALogP 4.76, HBA 10, HBD 5, PSA 171.12, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F)C2(C)C
InChIKey: ZQXNUJJBVXLTIX-PDBDKEORSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 710.64, ALogP 2.27, HBA 7, HBD 4, PSA 154.14, QED 0.2
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2CN2CCNC(=O)C2)CCC3)n1
InChIKey: JBTBBCNIWIKFEU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.5, ALogP 1.84, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3ccccc3F)c2c2c1OCCO2)NO
InChIKey: UOKMGBZCBLIRTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.39, ALogP 2.95, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccc(OCCN)cc3)cn2)cn1
InChIKey: WMEZUTDDUNTIMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.34, ALogP 1.62, HBA 8, HBD 2, PSA 114.67, QED 0.71
Compound (SMILES): CN1CC2(CCN(c3nc(Nc4cn(-c5ccccc5)cn4)cnc3C#N)C2)C1
InChIKey: IWGSOJHNOJXINI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.46, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BAEORQRHKZUPLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.63, ALogP 5.31, HBA 6, HBD 3, PSA 92.35, QED 0.21
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)NCc1ccc(Cl)cc1
InChIKey: CPCBKJDCPTYSCE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.82, ALogP 4.82, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): CC(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: IWDPGNAVSWUMPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.43, ALogP 2.45, HBA 6, HBD 1, PSA 80.12, QED 0.89
Compound (SMILES): COc1ccccc1S(=O)(=O)NC[C@@H]1CCCN1
InChIKey: TXRVJNCZYQSTNA-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 270.35, ALogP 0.73, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: YDEZLITXBSKCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 348.35, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc(Br)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: BXYYWZPNWJLNQA-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.28, ALogP 3.66, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COc1ccc(CN2CCCn3nc(Cc4ccccc4)cc3C2=O)cc1
InChIKey: OGQSCIVIZAHBRT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.45, ALogP 3.53, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(CC)cc6)n5)c4)ccc23)cn1
InChIKey: DSEQVRJJCHNFLQ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 582.71, ALogP 7.96, HBA 7, HBD 2, PSA 93.96, QED 0.18
Compound (SMILES): O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2CCN1CCO
InChIKey: SCTXFVWUXBPQDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 359.79, ALogP 2.94, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): O=C(CCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: XLHHBQAJQUUMHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.88, ALogP 3.85, HBA 8, HBD 3, PSA 114.83, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(=O)(=O)C(F)(F)F)c5)cc4)ccc3o2)cc1Cl
InChIKey: GPWFVFDRUKDFRY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 831.27, ALogP 9.24, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(CCCc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: RNMHNCWHIPJSGD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 311.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531, ALogP 7.17, HBA 4, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2cccc(C(F)(F)F)c2)n(Cc2ccccn2)n1
InChIKey: QFQMEPHRBQODTB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.42, ALogP 4.96, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4cccc(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: PPCYZIJPMWOHBW-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 596.69, ALogP 7.63, HBA 8, HBD 2, PSA 103.19, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cn1
InChIKey: NFGYLBYAQGXNDF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 11.54 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.24, ALogP 4.64, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2ccc(CN)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IJILHGGYBBIUFO-CWTILBNLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.35, ALogP -1.25, HBA 6, HBD 5, PSA 125.04, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(C)(=O)=O)cc3Cl)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: XNKJYYMQIWQORJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.03, ALogP 4.35, HBA 9, HBD 2, PSA 121.69, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(C)C)cc3)nc2=O)cc1Cl
InChIKey: XCOAPCGPDOQZLW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Nc1cc(-c2cnc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: SZTSQWCYFUCTCV-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 430.49, ALogP 3.74, HBA 6, HBD 2, PSA 92.95, QED 0.5
Compound (SMILES): CC1S/C(=N\c2ccc(S(=O)(=O)Nc3ncccn3)cc2)N(c2ccccc2)C1=O
InChIKey: GOYQENDYTXBNIK-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.52, ALogP 3.43, HBA 7, HBD 1, PSA 104.62, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2cccc(C(=O)N(C)C)c2O)cc1Cl
InChIKey: RVTFRJPCJDKYNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.86, ALogP 3.87, HBA 9, HBD 3, PSA 129.3, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CNNc2nc(C)nc3cc(OC)c(OC)cc23)cc1
InChIKey: UALUIVHEQPEZAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.523 nM (pChEMBL 9.279999732971191)
Descriptors: MW 397.44, ALogP 2.52, HBA 8, HBD 3, PSA 106.63, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CN2CCC(F)(F)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: FMIMYQWJIXKOMJ-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.55, ALogP 5.48, HBA 4, HBD 2, PSA 68.44, QED 0.42
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=CC4C=CC=NC4N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: KALZAQSSQJQJSW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 712.13, ALogP 3.29, HBA 11, HBD 2, PSA 138.46, QED 0.38
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N(C)C3CCCC3)nn3cccc23)C1=O
InChIKey: VVLWHPALWZRDDI-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.39, ALogP 1.75, HBA 7, HBD 1, PSA 82.84, QED 0.85
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cccnn5)c4)ccc23)cn1
InChIKey: UIYGRLMHBVUOHX-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 478.56, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@@H](CO)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: SZLZNFDCRGBJIA-FQEVSTJZSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.42, ALogP 4.18, HBA 4, HBD 1, PSA 58.36, QED 0.58
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@@H](NC(=O)C2CC3(C2)CN(C#N)C3)C1
InChIKey: SXYDOCWKRRIRAC-YDONVPIESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.58, ALogP 2.59, HBA 6, HBD 3, PSA 100.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: ORVQRVBLAASXKH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COC(=O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3C4=C(C)C)c2)c1
InChIKey: YFRWBQSTPHVTFX-BOOGVAPPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 642.62, ALogP 7.18, HBA 5, HBD 2, PSA 93.73, QED 0.16
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1c(C)cccc1Cl
InChIKey: LPLUNQZGWMRYGI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.77, ALogP 3.85, HBA 3, HBD 2, PSA 49.82, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WUULDLARSRMGAU-GRXVBDQISA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1033.04
Compound (SMILES): CC1=CC(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)n2)C1=O
InChIKey: CNLIANDVTHNQKV-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.19, ALogP 2.76, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HELUCMXGNPCKFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 899.93, ALogP 5.4, HBA 13, HBD 3, PSA 225.18, QED 0.07
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC[C@H](F)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: AYGCKGKHKUSDMG-ZZTRNUCDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 544.55, ALogP 4.1, HBA 7, HBD 1, PSA 80.97, QED 0.37
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: NFJOAHOKLCWLBT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 45.88 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C1CS/C(=N\c2ccc(S(=O)(=O)Nc3ncccn3)cc2)N1c1ccccc1
InChIKey: OMHGMSJHSFYWRH-QOCHGBHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.5, ALogP 3.04, HBA 7, HBD 1, PSA 104.62, QED 0.67
Compound (SMILES): CNC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JQZQPAGIMQCWSX-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 431.32, ALogP 4.99, HBA 4, HBD 2, PSA 68.18, QED 0.61
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: JPLSQNRCUVEDQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 914.46, ALogP 8.4, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CN1CC(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: DSWVCBWOYGKOLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.38, ALogP 2.31, HBA 7, HBD 1, PSA 82.66, QED 0.79
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCCCC1
InChIKey: YCIIUBUTZJRCOM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.37, ALogP 2.91, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CC(=O)OCCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: OWOGXJLTNUZHDQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 657.21, ALogP 7.54, HBA 8, HBD 2, PSA 110.04, QED 0.08
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2C
InChIKey: UFQPBGIVZHCANB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.22, ALogP 1.44, HBA 3, HBD 2, PSA 49.82, QED 0.79
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\c3cnoc3)c2)c1
InChIKey: XKVKFZKKLSPAOE-ZFJBFABMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 754.67, ALogP 6.61, HBA 8, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): COc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: AVQHQBCIJUFHNT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.74, ALogP 5.27, HBA 8, HBD 2, PSA 122.21, QED 0.19
Compound (SMILES): O=C(NCCCF)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: CLCCXOQDPUIGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.37, ALogP 2.74, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(-c3cccc(CN)c3)o2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NOVNWDXRBIJEJE-GUJIERIFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.38, ALogP -0.04, HBA 7, HBD 5, PSA 138.18, QED 0.51
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JTDYJSSGVVBVKT-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 33.78 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.36, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NC(=O)C3CC3)cn2)n1
InChIKey: RKBATUDSEJAPRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 37.62 nM (pChEMBL 7.420000076293945)
Descriptors: MW 545.69, ALogP 3.29, HBA 10, HBD 2, PSA 103.68, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCNc1c3c(nc4ccccc14)CCCC3)=CC2=O
InChIKey: DVUDQXCAHGMTHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.47, ALogP 3.03, HBA 6, HBD 3, PSA 103.95, QED 0.57
Compound (SMILES): Cn1cc(-c2cccnc2)c2cc3ccncc3cc21
InChIKey: YMQLJXDDOJDPOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(Cl)c1
InChIKey: XXIREOBZKOZNOD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 394.83, ALogP 5.63, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(c6nncn6C)CC6(CC6)C5)c4)c(=O)c3[nH]2)C1
InChIKey: OYWPHGKKDZKISR-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 550.63, ALogP 5.56, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cn2)C1
InChIKey: RLFMNSJZWDPQRO-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.44, ALogP 1.81, HBA 9, HBD 1, PSA 98.79, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cc(Br)cc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: ZRYUZIJCUMDVMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 587.48, ALogP 5.4, HBA 7, HBD 3, PSA 134.82, QED 0.24
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: UPCMGUKFIQIDQB-AGOGZBENSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 27130 nM (pChEMBL 4.570000171661377)
Descriptors: MW 501.46, ALogP 5.51, HBA 7, HBD 2, PSA 66.38, QED 0.21
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: INJAVWYTJUHUPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 540.11, ALogP 6.36, HBA 5, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: NTXJCDDUXQCMEK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.7, ALogP 5.31, HBA 6, HBD 3, PSA 74.19, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OXPHFQNGNSTBRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 659.85, ALogP 5.28, HBA 8, HBD 3, PSA 116, QED 0.19
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)c(C)c1
InChIKey: REVMQVXEFNUATH-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 266.3, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cn1
InChIKey: OMTQYSPXDHAYOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4855 nM (pChEMBL 5.309999942779541)
Descriptors: MW 706.84, ALogP 6.8, HBA 10, HBD 2, PSA 152.71, QED 0.08
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(OC)ccc(C(C)(C)O)c3n1)CN(C)CC2
InChIKey: UJSGSRRAVQVWIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.61, HBA 7, HBD 2, PSA 79.74, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCCCN2CCCC2)c1
InChIKey: YFCSJWBNVIGPGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 287.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 696.33, ALogP 8.85, HBA 7, HBD 2, PSA 86.98, QED 0.09
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNS(=O)(=O)CCCCCl)CCO2)C1(c2ccccc2)CCCC1
InChIKey: SITYSCSUSQOXBQ-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.13, ALogP 4.22, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: MMWBIVFOJPKZFK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.44, ALogP 4.99, HBA 3, HBD 2, PSA 77.67, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)NCc3ccccc3C(F)(F)F)cc2)ccc1=O
InChIKey: MPYCNLIBPRDJQV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.38, ALogP 3.79, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCCCS(C)(=O)=O)cc2CCC3)cc1
InChIKey: RKMRQTMCXUOJRM-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 546.69, ALogP 5.82, HBA 5, HBD 1, PSA 89.9, QED 0.24