lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2nc(C)n(-c3ccc(C(=O)N/N=C/c4ccc(OC)cc4)cc3)c2=O)cc1
InChIKey: FNFARHRRHGLYQK-RKMZGRCJSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.57, ALogP 2.27, HBA 10, HBD 2, PSA 141.2, QED 0.23
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2ccon2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: ZYYKKWKODUBHNP-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 496.53, ALogP 6.3, HBA 7, HBD 2, PSA 101.11, QED 0.29
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](CO)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CCOCC1
InChIKey: LQCJFTZHKLRWKR-OAQYLSRUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 549.05, ALogP 3.1, HBA 8, HBD 2, PSA 123.93, QED 0.43
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(N)n2)cc1
InChIKey: XCABMPDQXZIWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 32060 nM (pChEMBL 4.489999771118164)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIKey: SJVGFKBLUYAEOK-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: BPTVMSHTWFMDLP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase derived from human HT1080 cell conditioned media using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 506.58, ALogP 1.99, HBA 8, HBD 2, PSA 127.35, QED 0.4
Compound (SMILES): Cc1nnc(C(=O)N2CCC[C@H](Oc3cc(CN)cc(C(F)(F)F)n3)C2)o1.O=C(O)C(F)(F)F
InChIKey: QKDSRSGPSZBJEH-MERQFXBCSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.35, ALogP 1.93, HBA 7, HBD 1, PSA 107.37, QED 0.86
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIKey: FPCYCGRYRFBIBO-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.48, ALogP 2.55, HBA 8, HBD 1, PSA 99.31, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](C)C(=O)O)c3ccccc23)cc1
InChIKey: JJHNIOMUWPGTSU-ZDUSSCGKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.46, ALogP 3.53, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: FFQIAIOKDXEIME-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.8, ALogP 4.91, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: SOGJAKADFIGMQE-CCEZHUSRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RMZZFWVZACNAET-DKQBRMHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1851.15
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YQMGEIFAVHWEQE-IJGFNSRTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1858.05
Compound (SMILES): Nc1c(C(=O)NCCc2cc(F)c(N3CC4CCC(C3)N4)cc2F)sc2ncc(F)cc12
InChIKey: STOVFIMVSTZTMN-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 461.51, ALogP 3.21, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: PGIDIMILIZZQHU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.48, ALogP 3.28, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)Oc1cc2oc(=O)sc2cc1Br
InChIKey: FGPOGSMFVGKIQW-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 319.13, ALogP 3.15, HBA 6, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: LFJCAECVYATIQN-OAHLLOKOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.5, ALogP 5.77, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1
InChIKey: NGAGJZYKTLEWKK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant His-tagged aurora B expressed in baculovirus infected Sf21 insect cells by Western blot analysis
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 483.59, ALogP 6.11, HBA 5, HBD 2, PSA 66.32, QED 0.33
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)c3ccccc3)ccc21
InChIKey: ZZIVARMZGPEYMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.43, ALogP 4.48, HBA 4, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): O=C(c1nn(C2COC2)c2cc(F)ccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: UVLMZVVTXHBKAC-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 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.43, ALogP 4.79, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2cn(CC(CO)C(F)F)c3cc(N)ccc23)c1
InChIKey: QGSJOSSSQVGESZ-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 341.36, ALogP 3.64, HBA 4, HBD 2, PSA 74.97, QED 0.7
Compound (SMILES): CC1(Nc2nc(-c3nn[nH]n3)nc3cnccc23)CC1
InChIKey: VBRSIZGFUHKGKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 1.17, HBA 7, HBD 2, PSA 105.16, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3ccc(CC(C)C)cc3)c2C2CC2)c(Cl)c1
InChIKey: MTYPXFRCKZFZDI-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.05, ALogP 7.36, HBA 4, HBD 2, PSA 92.43, QED 0.28
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: IFTJEMBCNXZLST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZEZZLZKHZPMELC-SESXWZJBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to Fc-labeled human PDL1 expressed in Escherichia coli by SPR spectroscopy
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1555.67
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: GIAYQDXLGLBCKC-ZVOVDXHFSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.63, ALogP 1.61, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1
InChIKey: HPEGNYGHOQOEET-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)nc(N)nc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ITDDPNDILNHDSU-FCHUYYIVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.67, ALogP 1.46, HBA 12, HBD 4, PSA 219.7, QED 0.12
Compound (SMILES): Cc1cc(O)c(Cl)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PDKCGZGFRIANAD-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 634.18, ALogP 2.46, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): N#Cc1c(/C=C/c2cccc(OCC(=O)O)c2)[nH]c(=O)[nH]c1=O
InChIKey: RDILAHXOKQXVMH-SNAWJCMRSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.27, ALogP 0.57, HBA 5, HBD 3, PSA 136.04, QED 0.74
Compound (SMILES): COc1cc2c(Nc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: VVYOHXFCTNHUDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 55410 nM (pChEMBL 4.260000228881836)
Descriptors: MW 540.54, ALogP 6.81, HBA 7, HBD 1, PSA 89.76, QED 0.13
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: QXBQNYXVPRGVAR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.26, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Nc1ccc2c(c1)sc(=O)n2CC(=O)c1ccc2ccccc2c1
InChIKey: SBCCWBKAQIYKKV-UHFFFAOYSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 334.4, ALogP 3.68, HBA 5, HBD 1, PSA 65.09, QED 0.46
Compound (SMILES): CCOc1cccc(OCC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: AFWJUEDKTOOOSG-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.5, ALogP 1.78, HBA 8, HBD 4, PSA 139.63, QED 0.31
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: NRTQVEBKTMOYBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 471.55, ALogP 4.28, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): Cc1ccc(Cc2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIKey: QWPNEECJKPIEMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCCCC3)cc2n1
InChIKey: BKCJCXXUNNRHOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 369.47, ALogP 4.19, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KEXDNYDDQONDEK-YDGMQGOXSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1980.78
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)C(C)Cc3cc4ccccc4nc3N)C1)C2
InChIKey: PLPGVKRGKFQGRA-MMBZNIQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.54, ALogP 3.51, HBA 5, HBD 2, PSA 88.68, QED 0.66
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCN(C)CC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UVALLTVYZWUCHO-KZQLAFBTSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 681.87, ALogP 2.63, HBA 9, HBD 5, PSA 152.03, QED 0.24
Compound (SMILES): Cc1nc(-c2cccc(O)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: WGJUEWZFDVEKCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.38, ALogP 3.5, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): Cc1nc(C)c(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1
InChIKey: GRCFRTCPLTYGFR-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 484.68, ALogP 4.26, HBA 9, HBD 3, PSA 91.83, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4cc(OC)ccc4OC)cc3c2=O)c1
InChIKey: SUQFNLZTIGURLW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.5, ALogP 4.34, HBA 7, HBD 0, PSA 71.81, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIKey: JGLUMEJYVBYXSD-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.54, ALogP 3.52, HBA 7, HBD 0, PSA 82.98, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CCN)CC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: WDEZKNNDCKZSOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.94, ALogP 4.24, HBA 6, HBD 1, PSA 65.02, QED 0.65
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(OC(F)F)ccc12
InChIKey: WGCHGFOMIZDBIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.51, ALogP 2.86, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): CC(C)N1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)C1
InChIKey: KPFPCYXIJPOUES-HNNXBMFYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.47, ALogP 2.48, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): Cc1cc(C(F)F)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: VKCJFWAWBORFRI-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.51, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccc(CO)cc3)ccc12
InChIKey: KHKOKABORMZOQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): COc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: BYIFHHTYFILUMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.35, ALogP 2.15, HBA 4, HBD 0, PSA 24.83, QED 0.71
Compound (SMILES): [N-]=[N+]=NCCCCCC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]8O[C@H](C(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]%10O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NS(=O)(=O)[O-])[C@H](O)[C@H]8O)[C@H](O)[C@H]7NS(=O)(=O)[O-])[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VVHIVRHCCSRONX-KLGTYEQFSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2574.17
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1OC
InChIKey: QZXWXWIQVBPALP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 4.04, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCC(=O)NC)cc21
InChIKey: VSNHWDOMLWYDIL-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.49, ALogP 3.47, HBA 5, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cn1cnnn1
InChIKey: KCHFQDNVLQDCGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 319.33, ALogP 1.85, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12
InChIKey: VZZBCNXVZFAIQX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 382.79, ALogP 2.92, HBA 7, HBD 1, PSA 92.03, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: WBCXRKGXRIKPBA-JTQLQIEISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 YU-2 gp120 by isothermal titration calorimetric analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.77, ALogP 3.29, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.Cl
InChIKey: XPVZAMZQZOBSHJ-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.82, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LZLZJHHTZIZQKJ-FNFVYULFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 3732.29
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCNCC5)c4)c3C2)cc1C
InChIKey: YOKBBQBEOHOIER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.54, ALogP 2.98, HBA 8, HBD 2, PSA 88.09, QED 0.64
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: OXHJNHRDXOTSPG-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.93, ALogP 5.07, HBA 7, HBD 2, PSA 117.97, QED 0.18
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCc1ccc(F)cc1
InChIKey: GQSFCPPQBBZERE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 277.25, ALogP 1.72, HBA 4, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): CC1CC1NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: NTOXORSDGIDRIN-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 6.301000118255615)
Descriptors: MW 413.57, ALogP 3.39, HBA 7, HBD 3, PSA 78.94, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3-c3cnn(C)c3)CC2)cc1Cl
InChIKey: YKBMHDPUTLWKPT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 425.92, ALogP 4, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccc(OC)cc1
InChIKey: UFODCKYSJMXPBS-ZHACJKMWSA-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 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.87, ALogP 4.34, HBA 4, HBD 2, PSA 80.42, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2O
InChIKey: BFQWFRSNZBEQJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.42, ALogP 3.25, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)OC3=O)[nH]c2Cl)cc1
InChIKey: KIUZVDHAKFGNAC-UXMRNZNESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.46, ALogP 7.43, HBA 5, HBD 2, PSA 96.55, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ACTSCKXLFLOAFY-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 388.38, ALogP 1.92, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(CCc2ccccc2)c2cccnc12)c1ccccn1
InChIKey: FKJOVPHMZFRURO-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.48, ALogP 4.22, HBA 4, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): Cc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIKey: VFDUNKQUDRASHU-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.55, ALogP 4.55, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5cncc5C4)cc3)sc2n1
InChIKey: UBUZZQVWJYULSM-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 432.55, ALogP 3.38, HBA 7, HBD 2, PSA 89.07, QED 0.5
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1
InChIKey: GRRIIMXGYIQXDB-SFHVURJKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 492.55, ALogP 2.68, HBA 7, HBD 3, PSA 88.66, QED 0.57
Compound (SMILES): O=C(NCc1cnccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QIXAUNFUYNYOJY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 38670 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccnc3)CC2)c(C)c1
InChIKey: KARLVIFVRFFIOE-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.44, ALogP 2.24, HBA 5, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(N3CCNCC3)ccc21
InChIKey: NIACINIBVJMBGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.45, ALogP 1.85, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1
InChIKey: DMVADCNPPAGEPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.91, ALogP 8.14, HBA 4, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n(C)c2c1
InChIKey: RBGBTPFQYGLCGP-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 492.98, ALogP 2.94, HBA 7, HBD 2, PSA 114.7, QED 0.47
Compound (SMILES): CC(Cn1cnc2ccccc21)(C(=O)O)P(=O)(O)O
InChIKey: QUDUQQDLBUPHAQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 1.06, HBA 4, HBD 3, PSA 112.65, QED 0.72
Compound (SMILES): CC(=O)NC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIKey: SGIGWAJIEAIDOA-ZTDJBDEGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 862.99, ALogP -3.9, HBA 11, HBD 11, PSA 343.52, QED 0.05
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3F)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: DGMXYCUNWUZCTD-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 446.49, ALogP 6.02, HBA 4, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1
InChIKey: GRLBXHULTTZEJM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.54, ALogP 6.85, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): CCCCCCCn1cc(F)c(=O)n(CCCCCCC)c1=O
InChIKey: PJKRWOCEUQDLOW-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 326.46, ALogP 4.09, HBA 4, HBD 0, PSA 44, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2cccc(C(F)(F)F)c2)n2cnnc2)cc1Br
InChIKey: CFUZAKYLWMZPTP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 442.2, ALogP 4.44, HBA 6, HBD 0, PSA 77.09, QED 0.43
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2ccccc2)CC1
InChIKey: DLDJTHHLHVBYOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.89, ALogP 4.34, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: RQEYANHEXINLEL-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.4, ALogP 3.84, HBA 5, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3ccccc3Cl)C(=O)O2)C1
InChIKey: CODMWJPSUUXQEH-ZEQRLZLVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.93, ALogP 5.54, HBA 5, HBD 0, PSA 71.15, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C(F)(F)F)c1
InChIKey: NZLARQLGUAXRDT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 527.55, ALogP 5.52, HBA 7, HBD 2, PSA 78.96, QED 0.37
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C5CC5)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: LMNZRHLRGANSAE-UKRRQHHQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.41, ALogP 2.42, HBA 6, HBD 3, PSA 107.03, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc(C3CC3)[nH]c2c1
InChIKey: ORMGNASINOSAFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.5, ALogP 3.93, HBA 5, HBD 2, PSA 100.88, QED 0.68
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5c(c4)OCO5)ccc3s1)CCNC2
InChIKey: BGMYLAZNTFBMHA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.68, ALogP 4.63, HBA 9, HBD 3, PSA 93.74, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccccc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: AJMDTIJPYVWRLO-IMKOYDOMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 624.83, ALogP 5.93, HBA 6, HBD 0, PSA 65.56, QED 0.29