lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KRACTTNUEHYLAI-GGZJCCOBSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4780.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: JRMUYUJEZMSKNY-QCMXHYCGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2602.07
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)C3=O)c2c1
InChIKey: ZKVFZUYVFTZTHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.56, ALogP 4.52, HBA 4, HBD 2, PSA 81.43, QED 0.39
Compound (SMILES): Cl.Cn1ncc(C(=O)O)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIKey: PSQSWOUBYRNAEP-KUARMEPBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 2.86, HBA 6, HBD 3, PSA 96.25, QED 0.58
Compound (SMILES): CCNC(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCCN5CCC[C@@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: UAUZZLVVLJGGQE-XXCSIDCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 480.69, ALogP 5.12, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): N=C(CCl)NCCC[C@H](N)C(=O)O
InChIKey: VZUBJRRRFFEBDQ-YFKPBYRVSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of 6xHis-tagged recombinant human DDAH1 expressed in Escherichia coli BL21 cells using NMMA as substrate measured after 30 mins by colder reagent based microplate reader assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 207.66, ALogP -0.02, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): Cc1ccsc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: QOJMGWVLTLXPLR-VPJKUYQRSA-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.42, ALogP -0.8, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCC(=O)O)cc1
InChIKey: HAILRGHMXHIZSJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.55, ALogP 5.32, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): COc1ccc(CCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: HLFXMJFGYOOILI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COc1cc(OCc2cccc(Oc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ATLRIKGOKXPGEU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.55, ALogP 6.59, HBA 9, HBD 0, PSA 80.25, QED 0.23
Compound (SMILES): Cc1cc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)nn1C
InChIKey: KZTPLUQBNXJBGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.38, ALogP 2.07, HBA 8, HBD 2, PSA 97.86, QED 0.53
Compound (SMILES): COc1ncc(-c2ccn3nccc3c2)cc1NS(C)(=O)=O
InChIKey: PXMKQKINODOZAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.36, ALogP 1.78, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1C(F)(F)F
InChIKey: IEZFPYLINBWXPK-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 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.31, ALogP 2.92, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN(C)C
InChIKey: ONQXWOCNSKDACO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.68, ALogP 2.78, HBA 8, HBD 1, PSA 60, QED 0.63
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3n3cccc3C(N)=N4)c2)nc1
InChIKey: CDGLGEQWLCPBHO-DENIHFKCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 416.42, ALogP 2.33, HBA 7, HBD 2, PSA 118.32, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: RJGKFLGDIYRBCJ-VKONIRKNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.6
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: WQQRKSUBPVQXEM-UCGLUCMZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 0.609 nM (pChEMBL 9.210000038146973)
Descriptors: MW 2358.22
Compound (SMILES): CCOC(=O)NCCCC(=O)OCCc1ccccc1
InChIKey: JNNKZFOUCWKKHK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 2.3, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C(N)=O)cc2)CC1
InChIKey: PJJXVLZADRGATD-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 51019 nM (pChEMBL 4.289999961853027)
Descriptors: MW 268.36, ALogP 2.14, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: DJMIEPKZTXXUDK-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 3.31, HBA 3, HBD 1, PSA 48.57, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1
InChIKey: LFYGESSJPKYEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.84, ALogP 2.7, HBA 7, HBD 4, PSA 151.99, QED 0.48
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIKey: CPLSKGIHIAOIET-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 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.4, ALogP 2.49, HBA 6, HBD 3, PSA 108.73, QED 0.38
Compound (SMILES): CNCCNCc1ccc(Oc2ccccc2F)c(F)c1.Cl.Cl
InChIKey: ROCIZENUNQSWGA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 292.33, ALogP 3.07, HBA 3, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: SMCLERNDEYAHHL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 472.61, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccccc2C#N)CC1
InChIKey: AYYMLSBNGSVPBZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 452.52, ALogP 3.41, HBA 7, HBD 1, PSA 105.28, QED 0.61
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(OC)cc1O
InChIKey: FSGSSYSCYOBPIC-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 493.35, ALogP 6.01, HBA 5, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): c1cc(-c2cc(N3CCNCC3)c3ccncc3n2)ccn1
InChIKey: DSWNCVPYYGBBBI-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 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: LQOJKUGAIJNWDQ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.44, ALogP 4.04, HBA 5, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: FZFBDQZLVGZMJL-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 579.75, ALogP 5.14, HBA 8, HBD 1, PSA 86.6, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1
InChIKey: LMQDLDVGALRJFE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.56, ALogP 5.5, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2n1
InChIKey: GCMWMSDPCBKWHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.37, ALogP 3.58, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2c(Cl)cccc2Cl)c1
InChIKey: FOTZUQGVQHWUOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.27, ALogP 3.48, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): O=C(C1CCCCC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: FDUHADIZUWTWAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 4.02, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: MURXQKJPAHTLRI-IMYKHKJASA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11.33 nM (pChEMBL 7.949999809265137)
Descriptors: MW 958.98, ALogP 6.59, HBA 11, HBD 4, PSA 192.21, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OZGWMRMPOUWCQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.5, ALogP 3.69, HBA 7, HBD 3, PSA 142.5, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3c(F)cccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: OYUMXOFELPUFIA-OLZOCXBDSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.9, ALogP 4.14, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC[C@H]3CF)cc2)Oc2ccc(O)cc21
InChIKey: CULYWDBTIVRURV-RBQQCVMASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.56, ALogP 5.97, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4ccc(Cl)s4)n[nH]3)cc2)CC1
InChIKey: RWUOALPWLWOFDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.503 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.91, ALogP 4.29, HBA 5, HBD 2, PSA 47.19, QED 0.72
Compound (SMILES): Cc1nc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc(C2CC2)c1F
InChIKey: ORAOYXXUBZCBJN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 504.61, ALogP 6.34, HBA 7, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2nccs2)c1
InChIKey: IQROWSLANHLLAE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.43, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2
InChIKey: WTZMCUOBQPTERK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.19
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NC(C)=O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: KKVKZITYRODXHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.54, ALogP 4.79, HBA 5, HBD 3, PSA 105.22, QED 0.36
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3cc(C)cc(C)c3)cn(C)c(=O)c2[nH]1
InChIKey: TXUGGVDAFKSHBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.61, ALogP 4.49, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5C(F)(F)F)cc4)c12)CCC3
InChIKey: KYUYURCGRWXDRD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.44, ALogP 4.83, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): COc1cc(-c2nnc(-c3ccc4c(c3)CCC4(CCCN(C)C)c3ccc(F)cc3)[nH]2)ccc1O
InChIKey: MVRWMTBIMKVGIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.59, ALogP 5.57, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: YNHFHINMEVHGQM-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.96, ALogP 3.91, HBA 6, HBD 1, PSA 97.19, QED 0.41
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIKey: FLNNBUNPCWDUJJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.55, ALogP 4.51, HBA 8, HBD 1, PSA 98.7, QED 0.49
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCCc1cc2c(cc1-3)OCO2.CS(=O)(=O)[O-]
InChIKey: MADDZELASVPTAN-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.39, ALogP 3.49, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCOC(=O)C(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: KYHRQHJQIHEPGS-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (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 732.78, ALogP 3.24, HBA 12, HBD 5, PSA 240.11, QED 0.03
Compound (SMILES): CCc1cc(N2CC(N(C)C)C2)nc(N)n1
InChIKey: JUMMAYSLOXFFLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.31, ALogP 0.37, HBA 5, HBD 1, PSA 58.28, QED 0.8
Compound (SMILES): CC(C)[C@H](Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccn1
InChIKey: JYOISKDEKFTAQG-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 wild-type using FL-peptide substrate measured after 50 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.061 nM (pChEMBL 8.970000267028809)
Descriptors: MW 511.63, ALogP 3.76, HBA 8, HBD 3, PSA 110.76, QED 0.32
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WEUXRDYAXRZXBQ-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 824.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 468.54, ALogP 1.25, HBA 9, HBD 3, PSA 161.59, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)[C@H]4CCOC4)CC3)ccc2n1
InChIKey: SNVKHVKZGPBKQZ-ILDDTBCLSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.64, ALogP 6.23, HBA 6, HBD 2, PSA 93.37, QED 0.35
Compound (SMILES): O=C(NCCCC1CCCN(c2ncnc3[nH]ccc23)C1)Nc1ccccc1
InChIKey: MHOYKSXPBVIZEF-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.48, ALogP 3.78, HBA 4, HBD 3, PSA 85.94, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
InChIKey: HXXYMCOVCHUWIW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 324.33, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cn1cc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)c2ncccc21
InChIKey: CUVSUWQNNNDWQI-HHHXNRCGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.02, ALogP 5.06, HBA 6, HBD 1, PSA 97.19, QED 0.3
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2cncn2c1)c1ccccc1
InChIKey: LDAKVVQZSQWJGE-GHMADTAHSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.47, ALogP 5.8, HBA 3, HBD 1, PSA 54.6, QED 0.33
Compound (SMILES): Nc1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: RQIMKIMJSARXLE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.57, ALogP 2.91, HBA 6, HBD 3, PSA 127.07, QED 0.32
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)N3CCc4ccncc43)c2)ncn1
InChIKey: BFPBBFXYKIOQQS-UHFFFAOYSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 361.41, ALogP 2.11, HBA 6, HBD 1, PSA 94.23, QED 0.75
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)(F)F)cnn1
InChIKey: AJHHSTAITNZDES-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 3.49, HBA 8, HBD 2, PSA 120.84, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1
InChIKey: CBXZUXHSWMBTBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.37, ALogP 1.23, HBA 7, HBD 1, PSA 97.97, QED 0.77
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCOCC5)c4n3)nnc21
InChIKey: IVHFBERBIURXGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.47, ALogP 2.76, HBA 9, HBD 1, PSA 89.7, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: XYNYMXQRUAZXOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.54, HBA 6, HBD 2, PSA 106.08, QED 0.51
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](OS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: TUITYPXKFZGOFR-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.66, ALogP 6.51, HBA 3, HBD 1, PSA 69.39, QED 0.41
Compound (SMILES): O=C(CCc1ccc(OC2CCCCC2)cc1)N1CCCC1
InChIKey: CTMBCMIREKHXDM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 301.43, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: PYBHTUWIUGYAGW-ZJOUEHCJSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.61, ALogP 1.22, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): Cc1cnc(N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)c(-c2nc(C)no2)c1
InChIKey: GAFFUWMMWKYJFF-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.49, ALogP 2.61, HBA 7, HBD 2, PSA 87.31, QED 0.85
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCCCCCCNC(=S)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1
InChIKey: NKWWONAJVUVHAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1055.09
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: KANUQSLCHFWUCR-PDRZGFNUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 641.81, ALogP 7.95, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H]3C(=O)NC[C@H]3O)cnc2c1
InChIKey: MQYDCDVGJITEJD-OLZOCXBDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.3, ALogP -0.17, HBA 5, HBD 3, PSA 100.55, QED 0.73
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc2)cc(C)c1O
InChIKey: XPACNVXDISGELS-WCWDXBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.47, ALogP 5.1, HBA 6, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN5CCCN(Cc6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)CC5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: QJZHLMGBXYZRGM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1207.31
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: KJQWEQHRBWFPPH-HEHNFIMWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 1.49, HBA 6, HBD 2, PSA 108.3, QED 0.74
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: UOUWRLIIMOCVBC-DWACAAAGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 481.56, ALogP 3.97, HBA 6, HBD 3, PSA 103.37, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1Cl
InChIKey: ZOPMVRIFKBQRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCC3=O
InChIKey: CIMDUYZSCIASGD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.55, ALogP 4.28, HBA 5, HBD 1, PSA 85.24, QED 0.79
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NC4CCNCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: SUZUMAKJLZMXFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.52, ALogP 2.24, HBA 8, HBD 3, PSA 118.13, QED 0.55
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)cc1
InChIKey: OJMCCNQNCSCAJV-PTNGSMBKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 5.41, HBA 3, HBD 1, PSA 59.16, QED 0.36
Compound (SMILES): O=C(Nc1ncccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: ZMLLUPQXVCHMEX-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 = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.45, ALogP 3.14, HBA 6, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIKey: QQMPDLYQWNTWCK-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (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 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.02, ALogP 4.61, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(Cl)c4F)ccc1c23
InChIKey: DVGIMOSZPDTCDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.82, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCC(C)(CN)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIKey: WIGAEXDQNXLNQM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 280.38, ALogP 3.25, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIKey: WMIYYHPGWOFADE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 385.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.57, ALogP 6.52, HBA 3, HBD 0, PSA 34.47, QED 0.28
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@H]2[C@@H]3O[P@](=O)(S)OC[C@@]23CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O2)[C@@H]3O[P@](=O)(S)OC4)c(=O)[nH]1
InChIKey: FSADUKMKEGWJGV-AVPFBZCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 730.58, ALogP 0.35, HBA 20, HBD 5, PSA 267.19, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
InChIKey: CJNDFNMWIFMBRO-YSSMVSIISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 915.02, ALogP 6.51, HBA 12, HBD 4, PSA 223.31, QED 0.09
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccc(C(F)(F)F)c1
InChIKey: QHBMGRZYLAAQIG-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.34, ALogP 2.93, HBA 5, HBD 1, PSA 50.94, QED 0.86