lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnc(C(F)(F)F)nc4)c3)CC2)c(N)n1
InChIKey: NUSOKJSAAFOUGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.41, ALogP 2.44, HBA 8, HBD 2, PSA 110.08, QED 0.67
Compound (SMILES): COc1ccc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2c1
InChIKey: LFIZKTLQYJDDBF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.4, ALogP 4.61, HBA 3, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIKey: ASHSIYGEBRVONJ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.66, ALogP 4.23, HBA 8, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(C#N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ICTYFZFAEBHLJM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.56, ALogP 6.04, HBA 7, HBD 2, PSA 108.1, QED 0.28
Compound (SMILES): C=CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: OUPFTIQVVNNDJG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.53, ALogP 5.19, HBA 7, HBD 3, PSA 123.89, QED 0.35
Compound (SMILES): Oc1ccc(O)c(-c2nc3ccccc3o2)c1
InChIKey: MCCZNOFCAANQAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant human JMJD3 expressed in baculovirus infected Sf9 cells using biotinylated histone H3 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.63
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MDDPBPFRJOLZQQ-JMDDWNQGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 599.77, ALogP 3.16, HBA 8, HBD 6, PSA 148.71, QED 0.23
Compound (SMILES): CCCCc1cn(-c2cccc(S(=O)(=O)Nc3cccc4cnccc34)c2)nn1
InChIKey: IUSMVDXTCXKFCD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.5, ALogP 3.96, HBA 6, HBD 1, PSA 89.77, QED 0.5
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Nc2ccccc2)C1
InChIKey: ILMSCLZXPITTOT-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 311.43, ALogP 2.37, HBA 4, HBD 3, PSA 47.53, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)c(OC)c1
InChIKey: PATRWRLGIAZSFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.51, ALogP 4.33, HBA 4, HBD 2, PSA 80.42, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVYCWIYEJYWSJB-GXPAHXHVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 787.99, ALogP 1.93, HBA 9, HBD 7, PSA 218.92, QED 0.12
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: FSHFTGSLLQCUGD-LDLUVENISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells measured after 20 mins by TR-FRET Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.61, ALogP 5.98, HBA 3, HBD 1, PSA 31.5, QED 0.37
Compound (SMILES): CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@H]1C
InChIKey: QDKJFSUDOMZIPK-GHMZBOCLSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(C(O)CO)ccc23)c1
InChIKey: FHNNKMFSZKCXQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.48, ALogP 3.52, HBA 4, HBD 3, PSA 71.41, QED 0.5
Compound (SMILES): O=C(Nc1nc2cc(-c3ccc(C(F)(F)F)cc3)ccn2n1)c1cccc(Cl)c1
InChIKey: KTPLOJFKYQKHLA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.79, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.49
Compound (SMILES): NCc1ccc(C(=O)NO)cc1
InChIKey: BEFFEYYOJBJYKA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 166.18, ALogP 0.26, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1O
InChIKey: JQPNYNBANGCKPS-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WJTALSVMAYNMLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.83, ALogP 5.63, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2csnn2)c1
InChIKey: HXINQZBIJJXBLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.46, ALogP 3.99, HBA 7, HBD 1, PSA 91.14, QED 0.64
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@@H]4COC5(CNC5)C4)cc3)sc2n1
InChIKey: VQHOZOVCMZMAFY-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.55, ALogP 2.67, HBA 7, HBD 3, PSA 98.5, QED 0.55
Compound (SMILES): Ic1ncco1
InChIKey: QIXCSHIEHGEJGB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.96, ALogP 1.28, HBA 2, HBD 0, PSA 26.03, QED 0.58
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)c(Cl)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: OCMRVWWYIDSSEP-KSZWDZKGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 590.03, ALogP 2.25, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): COCc1nnc(N2CC3CN(c4ccc(F)cc4Cl)CC32)n1-c1ccc(OC)nc1
InChIKey: UXHGNTYDRGSPRL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.9, ALogP 2.93, HBA 8, HBD 0, PSA 68.54, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: FNXDYTIQYSVRMD-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): CC(=O)NCSC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: YHRZSCUBCURQHS-YHIBTEGVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 2462.91
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: VXBDVTAOOICYJH-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.59, ALogP 2.79, HBA 8, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(c4ccccn4)C3)cc2OC)cc1
InChIKey: HAUKWMXOKMZRJZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.48, ALogP 4.84, HBA 4, HBD 0, PSA 34.59, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(CCOc4cccnc4)CC3)cc2c1
InChIKey: YXMNLDHKEGETAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNC(=O)/C=C3\NC(=O)c4ccccc43)cc2)c(N)c1
InChIKey: LSYCATMVOORIMZ-XKZIYDEJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.48, ALogP 3.23, HBA 4, HBD 4, PSA 113.32, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1-c1ccc2[nH]nc(CN(C)C)c2c1
InChIKey: DBUAKDPVYBEAFM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.35, ALogP 3.74, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C)ccn1
InChIKey: YCXIDNDPJQCJSR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.47, ALogP 4.4, HBA 5, HBD 1, PSA 80.66, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cccc(F)c2)CC1
InChIKey: UKWBRAIAVTYTRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 540.49, ALogP 7.77, HBA 4, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cnc(OC)cc21
InChIKey: XPCYVQGNMCXEHG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.74, HBA 5, HBD 1, PSA 60.17, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VCYHSLAYQYYGHC-GMQQYTKMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.57, ALogP 6.21, HBA 3, HBD 2, PSA 64.92, QED 0.35
Compound (SMILES): COc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIKey: LMVGVVADKVLPKC-OAHLLOKOSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 329.43, ALogP 2.6, HBA 5, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccn4)nn3c2=O)cc1
InChIKey: SLLNJYHZWTXKNN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.57, ALogP 5.86, HBA 7, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C2CC2)CC1
InChIKey: FGNCTVNMZZOBRN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.45, ALogP 2.43, HBA 6, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: VBOHPEMWKPCYQP-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.71, ALogP 3.04, HBA 8, HBD 6, PSA 211.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: IDWPXBPPKQCBPQ-AHKAIMGBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 898.08, ALogP -1.04, HBA 12, HBD 11, PSA 319.17, QED 0.05
Compound (SMILES): CN(C[C@@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JFOVNJQCUHRYOI-QGZVFWFLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.44, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): CS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: LOFGIFHVEIRRPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 288.32, ALogP 3.44, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: SOJQUYWMFWJYBA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2ccc(O)cc2)o1
InChIKey: MVSVTYHIQLRPOF-CXUHLZMHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.36, ALogP 2.47, HBA 4, HBD 3, PSA 69.79, QED 0.46
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](C(C)(C)O)C2)cn1
InChIKey: WAXBYAXGGJCVAK-OKILXGFUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.45, ALogP 3.59, HBA 5, HBD 3, PSA 96.37, QED 0.75
Compound (SMILES): Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: CSVTXOXVXICQEG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.88, ALogP 5.11, HBA 6, HBD 1, PSA 77.21, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(Nc4nccs4)cc32)CC1
InChIKey: WQMBYQQWFYXUSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.7, ALogP 4.74, HBA 7, HBD 2, PSA 93.25, QED 0.36
Compound (SMILES): COc1cc(-c2cc(-c3ccc(F)c(Cl)c3)cnc2N)ccc1O
InChIKey: HVZORRNFHPRKTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.77, ALogP 4.5, HBA 4, HBD 2, PSA 68.37, QED 0.73
Compound (SMILES): CC(c1ccccc1)N1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIKey: RINUCCVFNORVNO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.26, ALogP 2.42, HBA 4, HBD 1, PSA 52.23, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1O
InChIKey: NPRVRYIVBYIPPN-AOEKMSOUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 10 mins followed by L-DOPA addition and measured for 1 mins by spectrophotometric assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.33, ALogP 3.63, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: IEVPUTOAGNUEBN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 535.02, ALogP 6.23, HBA 5, HBD 3, PSA 106.94, QED 0.28
Compound (SMILES): CS(=O)(=O)NC(=O)Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: HTLXVGDHOPUMRZ-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 35170 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.43, ALogP 1.64, HBA 6, HBD 1, PSA 98.13, QED 0.72
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: YBGWJPILCGRFJW-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.6, ALogP 6.03, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccn3)cc2)cc1CC(=O)O
InChIKey: AZZDDOPPVYASAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 602.61, ALogP 6.31, HBA 7, HBD 1, PSA 99.24, QED 0.19
Compound (SMILES): O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1csc2ccccc12
InChIKey: VLGMTYRMKMVUHJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of fluorescent PIFtide from PDK1 (50 to 359 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by fluorescence polarization competitive binding assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.9, ALogP 4.97, HBA 5, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: QDWZYSFMKGBSED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 395.54, ALogP 5.1, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin)
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: KSMMAUVURRSZJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 270.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 542.62, ALogP 6.09, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(I)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: CKMHTGNKKMADSO-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 663.49, ALogP 2.06, HBA 10, HBD 4, PSA 169.66, QED 0.15
Compound (SMILES): Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIKey: WVFUIEWCXVBVTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.39, ALogP 5.16, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1cn(C(=O)OC(C)(C)C)c2cc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)ccc12
InChIKey: RLOSSAOGABKZPW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 480.56, ALogP 7.1, HBA 5, HBD 1, PSA 73.46, QED 0.3
Compound (SMILES): Cl.Cl.Cl.O=C(NC1CCc2cccnc21)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: IONYSKYCJZBRNW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.5, ALogP 2.4, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: RGDHUSBWRVJIDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition and measured up to 180 secs by Ellman's method
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 563.65, ALogP 5.7, HBA 7, HBD 4, PSA 128.62, QED 0.17
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CGLLEWOTADNNMI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.42, ALogP 1.68, HBA 7, HBD 2, PSA 108.52, QED 0.62
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: KDVWFGZFEJOVIX-LAJGZZDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 760.85, ALogP -1.09, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2O)C1=O
InChIKey: RHMYPZYXJBYMPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(NC(C)=O)[nH]1)cn2S(=O)(=O)c1ccccc1
InChIKey: ZWEQWTAQNPBEHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.24, HBA 6, HBD 2, PSA 106.08, QED 0.53
Compound (SMILES): Cc1cc2[nH]c(C)cc(=O)n2n1
InChIKey: UCUMKKHYHUXXSD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 0.64, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): CCCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HFSSHOGNUBJRFO-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 501.99, ALogP 5.03, HBA 7, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O
InChIKey: KKBRRNNDFZASCJ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.64, ALogP 2.73, HBA 7, HBD 1, PSA 103.17, QED 0.52
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5nnc(C(C)(C)C)o5)C4)sc3n2n1
InChIKey: WKALWVMTEHBNEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.53, ALogP 2.44, HBA 10, HBD 2, PSA 127.47, QED 0.5
Compound (SMILES): CSc1ccc2nc(N)sc2c1
InChIKey: GOZAEIXYKHDTMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 196.3, ALogP 2.6, HBA 4, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: WILMZTRFGGFHHO-ACIOBRDBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.62, ALogP 5.3, HBA 1, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIKey: CSRQSZMLASQZDT-OTWHNJEPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.51, ALogP 0.82, HBA 8, HBD 4, PSA 156.11, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)cc1
InChIKey: HUUDFBUNWIHHMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 21453 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.4, ALogP 3.51, HBA 5, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): CCCCCCCC(=O)n1c(C)c(Br)c(=O)[nH]c1=O
InChIKey: MGFXYULGCTTXFG-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.21, ALogP 2.61, HBA 4, HBD 1, PSA 71.93, QED 0.81
Compound (SMILES): CC1(C#N)CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
InChIKey: TYZLKBHFQZHLGG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.58, ALogP 3.24, HBA 8, HBD 2, PSA 93.94, QED 0.64
Compound (SMILES): O=C(CC1CCCC1)Nc1nn2cccnc2c1-c1ccc(F)cc1
InChIKey: UJMVKDZGOKTDOJ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 4.05, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)cnc5[nH]4)cn3)cn2)CC1
InChIKey: SYELHBOQFOZOTM-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.93, ALogP 5.15, HBA 6, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 853.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: BQEDZOWUAYSDQU-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc3ccccc3c1)CC2
InChIKey: ZVYQOCJLZYXAKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.52, ALogP 5.23, HBA 6, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): O=C(CCC1CCC(c2ccccc2)CC1)N1CCCC1
InChIKey: BRBQUWLNVGOOHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.43, ALogP 4.36, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2C(F)(F)F)cc1
InChIKey: PDSOYCNHEXQLCP-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 557.52, ALogP 6.14, HBA 6, HBD 2, PSA 71.54, QED 0.28
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C#N)ccc3s1)CCNC2
InChIKey: LRQVFBPTYVDCKV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 425.58, ALogP 3.87, HBA 7, HBD 3, PSA 89.84, QED 0.56
Compound (SMILES): O=C(CSc1nnc2scc(C3CCCCC3)n12)c1ccc(Br)cc1
InChIKey: OAEBRDMLCIKWTL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.4, ALogP 5.58, HBA 6, HBD 0, PSA 47.26, QED 0.39
Compound (SMILES): CC1=CC(OCc2ccc(C(C)C)cc2)OC1=O
InChIKey: FUNGIYOPIQTHGC-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 246.31, ALogP 3.16, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: GLIYYOHIKJVNPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.34, ALogP 1.03, HBA 9, HBD 2, PSA 112.09, QED 0.53
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Br)cc2)c(C)o1
InChIKey: HTWQFRUHIIQGJA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.23, ALogP 3.14, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): C#CCN(CC(=O)OC(C)(C)C)Cc1ccc(Br)cc1
InChIKey: QGBVLIXLCXGNAG-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 338.25, ALogP 3.23, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)/C=C1\NC(=O)c2ccccc21
InChIKey: QFBXJZMIADUOHG-RGEXLXHISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.46, ALogP 2.67, HBA 4, HBD 4, PSA 113.32, QED 0.31
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIKey: CJYYPZJJGLDCDK-CLCOLTQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.45, ALogP 5.65, HBA 3, HBD 0, PSA 34.36, QED 0.52