lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(F)(F)F)n3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LKILQDBIUMUWHZ-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 664.63, ALogP 4.96, HBA 8, HBD 1, PSA 89.39, QED 0.27
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)cc1O
InChIKey: YPWUQIBRKZODEX-WDZFZDKYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.32, ALogP 2.38, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): COCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl
InChIKey: UQDISJVOMDOFOE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.26, ALogP 3.88, HBA 5, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(Cl)c(F)c1
InChIKey: XUBBVBPAFVCYDI-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 74030 nM (pChEMBL 4.130000114440918)
Descriptors: MW 478.93, ALogP 6.54, HBA 3, HBD 2, PSA 64.35, QED 0.32
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(C2CN(CCc3nc4ccccc4[nH]3)C2)sc1Cl
InChIKey: ACGRCPUFZTZMKU-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 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 470.96, ALogP 3.78, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VDIQLFPDZSQICF-WCAMJISASA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 2911.53
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C=C1\NC(=O)c2ccccc21
InChIKey: DNLLIPSBFDDENT-HKWRFOASSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.49, ALogP 3.06, HBA 4, HBD 4, PSA 113.32, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)ccc1CNS(=O)(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BVQIENPLYZFKQX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 5.41, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIKey: NXBHZEUIGMKVGF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 558, ALogP 7.22, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4ncccc34)cc12
InChIKey: FMJQBDRMAKWHII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 265.28, ALogP 3.15, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: UHVHYOXGSGAEEB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 460.61, ALogP 3.88, HBA 6, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5'FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(=O)n(C)c4)cc23)c1
InChIKey: QUZWAPFYBFPDNR-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.51, ALogP 5.09, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)N2CCN(C)CC2)sc2c1CCC2
InChIKey: ILORYHJJGMJPEK-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.54, ALogP 2.75, HBA 5, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cn[nH]c1=O
InChIKey: NAORZVNLFXHGMH-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.4, ALogP 1.49, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): O=C(O)C1Cc2cc(O)c(Br)c(O)c2C=N1
InChIKey: RMUJKIMMJGFOKS-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoumarin as substrate incubated for 60 mins measured every 3 mins by fluorescence assay
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 286.08, ALogP 1.29, HBA 4, HBD 3, PSA 90.12, QED 0.73
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2ccccc2c1)c1ccccc1
InChIKey: VHRBUARRJOLIOX-DVEXWFSMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.51, ALogP 7.31, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3cccc4cnccc34)c(O)cc2Br)C1=O
InChIKey: MSCGXEWKXNGALU-LSCVHKIXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.31, ALogP 5.16, HBA 6, HBD 1, PSA 79.73, QED 0.55
Compound (SMILES): CCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: CDNNPPWXTFIBEW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 312.42, ALogP 2.38, HBA 4, HBD 1, PSA 57.06, QED 0.79
Compound (SMILES): Cn1cc2n(c1=O)C[C@@](C)(c1cc(NC(=O)c3ccc(C#N)cn3)ccc1F)N=C2N
InChIKey: BUDULEITQIRFAU-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 419.42, ALogP 1.48, HBA 8, HBD 2, PSA 131.09, QED 0.66
Compound (SMILES): OCc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1F
InChIKey: QZBWMCZLJVVPTO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.8, ALogP 4.95, HBA 3, HBD 1, PSA 37.53, QED 0.57
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccc(C4CC4)cc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CHUFXQWJVBWYFP-SNWAONPKSA-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: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.58, ALogP 1.17, HBA 7, HBD 4, PSA 116.09, QED 0.5
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: CYVGRSFKDKDOOU-PCJYUCIDSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 510.51, ALogP -1.23, HBA 12, HBD 6, PSA 238.61, QED 0.2
Compound (SMILES): O=Cc1cccnc1Br
InChIKey: GNFWMEFWZWXLIN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 5484 nM (pChEMBL 5.260000228881836)
Descriptors: MW 186.01, ALogP 1.66, HBA 2, HBD 0, PSA 29.96, QED 0.49
Compound (SMILES): COCCS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: PDQVWVCKCBINOF-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.62, ALogP 1.79, HBA 10, HBD 2, PSA 167.37, QED 0.31
Compound (SMILES): Oc1ccccc1CN1CCN(c2cc(N3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: UCAGHBOLXJUKQS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.55, ALogP 1.18, HBA 9, HBD 1, PSA 77.43, QED 0.74
Compound (SMILES): Cc1c(COc2cccc(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIKey: WEPFUYDCOJPPBI-USYZEHPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T cells incubated for 18 hrs by Bio-Glo reagent based luminescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.86, ALogP 7.35, HBA 11, HBD 3, PSA 179.84, QED 0.08
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: IGVUAIALZXOROE-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.51, ALogP -0.32, HBA 12, HBD 4, PSA 188.7, QED 0.32
Compound (SMILES): CCCCc1cc2c(N)nc3cccc(C)c3n2n1
InChIKey: QXOKRQOWOOYIJV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 254.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XAJQQTRAFMBOMC-FMDGEEDCSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.29, ALogP -0.56, HBA 6, HBD 2, PSA 65.29, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccc(NC(=O)C5CC5)cc4)nn3)cc2)cn1
InChIKey: SKSPKMMFLRTXTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 425.49, ALogP 4.41, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COCC#Cc1cnc2c(N)nccn12
InChIKey: FPEFQCYVCPWIFA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 202.22, ALogP 0.31, HBA 5, HBD 1, PSA 65.44, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: OZIGOCVMZWJDGL-QOBKHWAHSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 745.82, ALogP 6.26, HBA 6, HBD 4, PSA 142.16, QED 0.15
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: VNTDZDNWMPCDCA-OAQYLSRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 659.61, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CCCC1
InChIKey: XBTBKPYGBVEBFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.62, ALogP 6.64, HBA 4, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): COc1ccc(CCNC(C)=O)cc1F
InChIKey: SNYJDGAJSXRVIG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 211.24, ALogP 1.51, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: SRFNPVTZUOVJAD-ZSMILFTGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 852.99, ALogP 7.96, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccccc1
InChIKey: KZBOFRBSAKBDFV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.95, ALogP 5.4, HBA 5, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIKey: LGCXMCBXSOYDBH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 393.45, ALogP 2.53, HBA 7, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): CC(=O)Nc1nc(SCCO)c(C#N)c(-c2ccco2)c1C#N
InChIKey: XUSDDLLNFIURBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.35, ALogP 2.13, HBA 7, HBD 2, PSA 122.94, QED 0.81
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNCCc2ccc(OCCCSSCCN)c(OC)c2)cc1
InChIKey: YHBXEUIDXLFNRE-HSZRJFAPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.75, ALogP 3.57, HBA 9, HBD 3, PSA 95.2, QED 0.18
Compound (SMILES): Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIKey: IUXMLJCZQUGCQV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 495.66, ALogP 3.35, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: HWWZFJSXHSDFGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.69, ALogP 3.19, HBA 8, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): Cn1cc([N+](=O)[O-])nc1C[N+](C)(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.[Br-]
InChIKey: JPZDALADKDAFFR-HAAWTFQLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 566.44, ALogP 4.55, HBA 8, HBD 2, PSA 127.87, QED 0.13
Compound (SMILES): NCc1cccc(-c2cccc(OCc3ccccc3CC(=O)O)c2)c1
InChIKey: OPJHZSZMYGOFEH-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.41, ALogP 4.02, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): C#CCNC1CCc2cc(Cl)c(OC(=O)N(C)CCC)cc21
InChIKey: WOQRKVSECROGOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using 14C-phenylethylamine as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by liquid scintillation counting method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 320.82, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)c1
InChIKey: VBKZWPKRNSRHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): CC(=O)N1CC(N2CCOc3c(C(C)n4nc(C)c5c(N)ncnc54)cc(Cl)c(C)c3C2)C1
InChIKey: VTIKAESNFTYPDQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells after 20 mins by alphascreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.98, ALogP 2.71, HBA 8, HBD 1, PSA 102.4, QED 0.63
Compound (SMILES): Nc1ccc2oc(N3CCN(Cc4ccc(Br)cc4)CC3)nc2c1
InChIKey: VZWUGIYWZYTICV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.28, ALogP 3.49, HBA 5, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: QZGBKEOQIVHAOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.61, ALogP 4.96, HBA 6, HBD 3, PSA 106.25, QED 0.3
Compound (SMILES): COc1c(OCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: UIEDJOXEFXSUAY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.59, ALogP 6.38, HBA 7, HBD 2, PSA 115.43, QED 0.18
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OCC(C)(C)C)n2cc[nH]c(=O)c12
InChIKey: QKDWIMCDHKTANN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 2, PSA 92.67, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(Cc2ccccc2)C4)c1
InChIKey: SMUNJBOFJAMIHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.54, ALogP 4.83, HBA 4, HBD 1, PSA 48.99, QED 0.54
Compound (SMILES): c1ccc2c(c1)CC(NCc1c(-c3ccc4ccccc4c3)nc3occn13)C2
InChIKey: YZURNDYPRVIEOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.46, ALogP 5, HBA 4, HBD 1, PSA 42.47, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCO)nc2N1C(C)C
InChIKey: RTXCCFIAPPYLHZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 126.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.61, ALogP 3.23, HBA 8, HBD 3, PSA 119.92, QED 0.48
Compound (SMILES): Cn1c(Nc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: GZOAUJXWXHBKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)n1cc([C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ICVBVSIMPKNZDF-RWHIJFOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1409.52
Compound (SMILES): N#Cc1cccc(COc2ccccc2C(=O)Nc2cccnc2)c1
InChIKey: SXQIVGDRELCVDF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 329.36, ALogP 3.78, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): NC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: UIWURPYSOOTFBM-LWMIZPGFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.43, ALogP 5.77, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(C)N)C4)c3c2)cc1C#N
InChIKey: SMEKVAPKVDFUPI-IBYPIGCZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 431.5, ALogP 2.32, HBA 8, HBD 2, PSA 130.05, QED 0.63
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: SXEARXGUIYUIFF-FKHAVUOCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.57, ALogP 4.84, HBA 8, HBD 2, PSA 125.72, QED 0.33
Compound (SMILES): C#CCN(C)Cc1ccc(F)cc1Br
InChIKey: PUTOPWTXNVQTTC-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 256.12, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@H]1O
InChIKey: FCLYKYQBTSMTJB-SOBQPUOHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human neonatal foreskin epidermal melanocyte cells using L-tyrosine and L-DOPA as substrate preincubated for 2 days followed by cell lysis and subsequent substrate addition and measured after 3 hr by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.46, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cccnn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: WQYLRTNXTWRPTP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.6, ALogP 2.91, HBA 10, HBD 3, PSA 172.58, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1
InChIKey: SKFRRNOLFFQBQU-AOOOYVTPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Negative allosteric modulator activity at SHP2 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.27, ALogP 3.22, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccc(Oc4ccc(C(C)C)cc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: QERBZFMLPNUJRE-BFHDSOAXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 747.93, ALogP 7.99, HBA 10, HBD 0, PSA 117.67, QED 0.1
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BNRVOYAOEUZHSS-DHRITJCHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.96, ALogP 4.1, HBA 6, HBD 2, PSA 113.09, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KSPFJAIIKASQCR-NWHGGJRKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 3740.49
Compound (SMILES): COc1ccc(CNc2nn(C3CCCCC3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: PIBWCJNGVYSCFB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.45, ALogP 6.18, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: CTSRJDVSCYCBQK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.41, ALogP 3.52, HBA 5, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VJVPBFHLGGGYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): NCc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: SQFHDZAXKLOWDU-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH before addition of 2-trans-octanoyl-CoA as substrate and measured after 20 mins by NADH oxidation detection based colorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.37, ALogP 3.58, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(NCCOc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: KEGIUBDGCWRWNR-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.55, ALogP 5.4, HBA 6, HBD 4, PSA 108.5, QED 0.09
Compound (SMILES): Cc1ccccc1-c1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1
InChIKey: CNDWFUKCCDJJOE-VWLOTQADSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.53, ALogP 4.89, HBA 3, HBD 1, PSA 36.75, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CAUJEOLGDKFFDZ-LGJHFZRXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 3056.66
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: VXGFXZQNRXSRRQ-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 554.05, ALogP 7.53, HBA 4, HBD 3, PSA 104.31, QED 0.17
Compound (SMILES): CC(C)(CC(c1ccccc1)c1ccccc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: DEYRCBQMUUNCSY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 442.56, ALogP 4.86, HBA 4, HBD 4, PSA 85.35, QED 0.31
Compound (SMILES): C=CCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: VXZXHBSDHBGGAP-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP 5.09, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CNc1ncc(C(C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIKey: FTMDGYLWKHPSDU-XGICHPGQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.32, ALogP 3.93, HBA 8, HBD 2, PSA 104.65, QED 0.62
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: WQNRDZMHYWITDB-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.93, ALogP 1.03, HBA 11, HBD 3, PSA 168.47, QED 0.45
Compound (SMILES): Cn1cnc2cc(NCc3ccco3)ccc21
InChIKey: MQBKAMUALAONHP-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 227.27, ALogP 2.78, HBA 4, HBD 1, PSA 42.99, QED 0.75
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc([N+](=O)[O-])ccc12
InChIKey: XEFWEDMJDSRNBO-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 435.53, ALogP 4.86, HBA 7, HBD 1, PSA 93.42, QED 0.26
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)cccc4Cl)C3=O)ccc2N1
InChIKey: UCGLLJCTESZJHC-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LMHSPQRUMLCCEI-FPNNDXFKSA-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 (121 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 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 744.88, ALogP 5.14, HBA 11, HBD 4, PSA 202.81, QED 0.03
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1F
InChIKey: BXWDQBMLIXDFFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 29.02 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.46, ALogP 3.47, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2
InChIKey: OFDCLFNYWAGEEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.46, ALogP 2.17, HBA 8, HBD 1, PSA 116.07, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIKey: RFHGAZLSDXEWHE-BVRKHOPBSA-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 (121 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 729.76, ALogP 5.29, HBA 9, HBD 4, PSA 193.94, QED 0.04
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
InChIKey: DOQMDNQDOWNMPI-IKFSTVPESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 786.96, ALogP 6.22, HBA 10, HBD 4, PSA 183.87, QED 0.15
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2cncc(Cl)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: XESNKKPXBWENOI-INIZCTEOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.93, ALogP 2.09, HBA 6, HBD 2, PSA 143.01, QED 0.63
Compound (SMILES): COc1cccc(-n2c(S)nnc2-c2ccc(-c3nnc(S)n3-c3cccc(OC)c3)nc2)c1
InChIKey: SAKDXGPEQIMGCY-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by spectrophotometric analysis
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489.59, ALogP 4.17, HBA 11, HBD 2, PSA 92.77, QED 0.35