lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(c3ccccc3)CCOC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: RJDRGENVSMIYBU-FGIWJPRUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 692.84, ALogP 5.71, HBA 7, HBD 3, PSA 139.36, QED 0.15
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccncc3)c2C)n1
InChIKey: RGMOTRJZMFQMOR-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 TR-FRET assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.4, ALogP 1.85, HBA 6, HBD 2, PSA 105.56, QED 0.73
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(F)c1F
InChIKey: MESJYZUFOOMTIY-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.46, ALogP 2.09, HBA 6, HBD 3, PSA 125.7, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: UTJHBKNMVJTZMY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.52, ALogP 4.82, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QDVJKVNBVYCKQL-IRGSGCJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 753.94, ALogP 2.78, HBA 8, HBD 4, PSA 158.47, QED 0.13
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CO)C(N)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OOLHDIWMSJXNHR-KURLMONJSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 2869.49
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1[C@]1(O)CC[C@@H](O)CC1
InChIKey: JTYILLMGUKIQER-CAQPCFEESA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.5, ALogP 5.4, HBA 6, HBD 3, PSA 87.5, QED 0.41
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccncc5Br)CC4)cc3n2)cc1Cl
InChIKey: DOJGWRGKKOOTAZ-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 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 542.87, ALogP 5.15, HBA 7, HBD 0, PSA 55.13, QED 0.34
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccccc1
InChIKey: JSHOMWZZXGBSLY-PSASIEDQSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 68590 nM (pChEMBL 4.159999847412109)
Descriptors: MW 253.13
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc3c2CCC(C)(C)O3)cc1O
InChIKey: IYCGBIASDVDADJ-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.51, ALogP 5.89, HBA 4, HBD 2, PSA 58.92, QED 0.49
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cn4ccccc4n3)CC2)c1Cl
InChIKey: LNMWMYAAMASJED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455.99, ALogP 2.85, HBA 6, HBD 2, PSA 73.11, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccc3ccccc3c2)cc1Cl
InChIKey: NNKHYIUDMNMQPC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 408.28, ALogP 7.26, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)c1
InChIKey: ZONZRBLYJPGPHW-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 461.52, ALogP 3.4, HBA 5, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1nc(NC(C)(C)C(F)(F)F)c2ccncc2n1
InChIKey: CCJRVCDZHWNBTA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.32, ALogP 3.48, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: RIBDTLHGMMIVIO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 539.55, ALogP 6.44, HBA 5, HBD 2, PSA 93.45, QED 0.24
Compound (SMILES): Cc1c(CC(=O)NC2CCCC2)c2cc(Cl)ccc2n1CCN1CCOCC1
InChIKey: KLTNAMOTPCREBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.95, ALogP 3.54, HBA 4, HBD 1, PSA 46.5, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIKey: PAVLNBCAIDCSJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: OLONVMXDIIPFOK-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.57, ALogP 3.36, HBA 9, HBD 2, PSA 92.5, QED 0.45
Compound (SMILES): NC(=S)c1cccc(-c2cc(CC(CF)CF)c3[nH]ccc3c2)c1
InChIKey: WIBPVBDBKIAYLQ-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 344.43, ALogP 4.57, HBA 1, HBD 2, PSA 41.81, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: OPEMTXXBUAFDAS-CPPBTDNVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.48, ALogP 4.66, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: XAUSMEPFLGQVGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 567.01, ALogP 3.51, HBA 8, HBD 1, PSA 96.61, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3cccc(Br)c3)nc2n1
InChIKey: RALDCZTXUZIWSL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 29240 nM (pChEMBL 4.53000020980835)
Descriptors: MW 524.49, ALogP 4.98, HBA 8, HBD 1, PSA 61.59, QED 0.36
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1nsnc1O
InChIKey: UXPRYPMZGKJFSU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.39, ALogP 2.81, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc3c2CC(O)C(C)(C)O3)cc1
InChIKey: VGMPKRIXIFMQLX-UKTHLTGXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.51, ALogP 5.15, HBA 4, HBD 2, PSA 58.92, QED 0.54
Compound (SMILES): CCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: WQFZRNMEUNPNPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 561.62, ALogP 6.92, HBA 6, HBD 2, PSA 101.9, QED 0.22
Compound (SMILES): COc1cc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)ccc1Cl
InChIKey: SFIBOCKHYAEQFC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.8, ALogP 2.65, HBA 5, HBD 2, PSA 96.16, QED 0.91
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)c4csc(N)n4)ccc23)c1
InChIKey: NPXZROGHUYEJFO-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 517.6, ALogP 5.25, HBA 6, HBD 3, PSA 98.96, QED 0.28
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: HFGBVWTXXVVLHG-FHSNZYRGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 532.26, ALogP 4.92, HBA 6, HBD 3, PSA 92.32, QED 0.42
Compound (SMILES): COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
InChIKey: YHDDNFHODNKNQV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Binding affinity to phosphorylated TTBK1 (unknown origin) by SPR analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.17, ALogP 3.25, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Oc2cc(Cl)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: FODKZKBHVQZXLE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 444.21, ALogP 7.2, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): Cc1cccnc1C(O)(c1ccc(F)cc1)c1nc2ccc(S(N)(=O)=O)cc2n1C
InChIKey: GNKNRVKLUHGBKH-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 426.47, ALogP 2.35, HBA 6, HBD 2, PSA 111.1, QED 0.52
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(N)cc3)nc12
InChIKey: JKRCWTYPGIPDMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.62, HBA 7, HBD 1, PSA 91.62, QED 0.58
Compound (SMILES): OCc1ccc(-c2csc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: WUBVZJYXHNWOKD-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.49, ALogP 3.43, HBA 6, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC)NC(=O)OC)s4)cc3)cc2)s1
InChIKey: ZMIYSCUDFZMZGL-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 772.99, ALogP 7.98, HBA 10, HBD 2, PSA 143.06, QED 0.14
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(C(O)CF)ccc23)c1
InChIKey: WXUKJOXQIWWCOM-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 472.48, ALogP 4.45, HBA 4, HBD 3, PSA 71.41, QED 0.32
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3ccccn3)s2)CC1
InChIKey: WEEZHTNAVCRTIJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.64, ALogP 3.64, HBA 9, HBD 2, PSA 100.86, QED 0.53
Compound (SMILES): Cc1[nH]cnc1Cn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)csc21
InChIKey: LUSPKHAKXCBHNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.47, ALogP 2.86, HBA 6, HBD 1, PSA 72.68, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1
InChIKey: TWNLBUPLPGVPQC-QPJJXVBHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.66, ALogP 4.49, HBA 7, HBD 4, PSA 127.93, QED 0.23
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: SLCNIAWQMQCAFR-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3F)o2)C1=O
InChIKey: NGRFFXKIYUCBCH-NVNXTCNLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.39, ALogP 3.38, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: BVWRSISOVDYQPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.56, ALogP 5.65, HBA 4, HBD 0, PSA 39.07, QED 0.48
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ncccc2F)c1
InChIKey: NJNLOIFWOCYWFL-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 452.44, ALogP 4.67, HBA 5, HBD 1, PSA 78.25, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C2CCCCC2)n1
InChIKey: LNENBIKERDLSCA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): NC(=S)c1ccnc(-n2cccc2)c1
InChIKey: NFCQIJSBCJWHRG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.27, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.75
Compound (SMILES): CCC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCC
InChIKey: FLFPPCULBPXIQZ-ZEQRLZLVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 496.65, ALogP 5.94, HBA 5, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OC[C@@H](COCc3ccccc3)NC4=O)c2)cc1
InChIKey: PZWPPALIJUAVIW-RUZDIDTESA-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 584.7, ALogP 4.49, HBA 7, HBD 2, PSA 123.85, QED 0.3
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: WYPMWIUCZSSMEE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.49, ALogP 5.79, HBA 6, HBD 1, PSA 106.19, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIKey: PCRRAVXPXCAQIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.45, ALogP 3.91, HBA 6, HBD 1, PSA 93.95, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc2ccccc2c1O
InChIKey: VAVNCPOVEPWQHT-DHZHZOJOSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.31, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COC(=O)c1sc2nc(C)c(Br)cc2c1N
InChIKey: DUKOXUIGRVYUPH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.17, ALogP 2.74, HBA 5, HBD 1, PSA 65.21, QED 0.82
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIKey: HWVABEFTJGHHGA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.65, ALogP 5.24, HBA 7, HBD 2, PSA 98.14, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1S(=O)(=O)O
InChIKey: DOFKAPNYRFROBS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.19, ALogP 6.98, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: IWIMTXVBQAYNAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 312.76, ALogP 3.34, HBA 4, HBD 1, PSA 73.95, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIKey: CYUXFAHRLNDKQJ-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.42, ALogP 2.73, HBA 4, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIKey: FZYPHLOQWLUOKM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.49, ALogP 5.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XGJGGTABBFTIFT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.35, ALogP 0.78, HBA 9, HBD 1, PSA 119, QED 0.5
Compound (SMILES): CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1
InChIKey: RCPOENFCFBHKPZ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.48, ALogP 2.57, HBA 7, HBD 1, PSA 107.67, QED 0.73
Compound (SMILES): O=C(CCNCc1c[nH]cn1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: VKTOAESKSQSPNW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 438.58, ALogP 3.51, HBA 7, HBD 4, PSA 94.73, QED 0.33
Compound (SMILES): Nc1c(C(O)c2ccncc2)sc2nc(O)c3c(c12)CCCC3
InChIKey: GBOMRJPJEJZFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.94, HBA 6, HBD 3, PSA 92.26, QED 0.67
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC#N)[C@H](C)C3)cnc12
InChIKey: NEQOXFTVROTPLS-ISYUWZRGSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.52, ALogP 6.03, HBA 7, HBD 0, PSA 73.87, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N(CC(=O)O)CC(=O)O)c2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: FWRKFQXHXGKCEJ-MIPPOABVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 643.69, ALogP 2.38, HBA 9, HBD 5, PSA 215.77, QED 0.05
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCN(Cc4ccccc4Cl)CC3)ncnc12
InChIKey: DPWHWIYFNKEXGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.97, ALogP 4.83, HBA 6, HBD 0, PSA 45.15, QED 0.47
Compound (SMILES): CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1N
InChIKey: PLTFJOYTWYIUIG-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.85, ALogP 4.06, HBA 4, HBD 1, PSA 60.91, QED 0.59
Compound (SMILES): CN1CCN(c2cc(Cl)cc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIKey: COTORUYVKMEPKU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.9, ALogP 5.02, HBA 4, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: FENGJNVDRAAJEM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 616.93, ALogP 7.02, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(N4CCN(C)CC4)cc3n2C)cc1
InChIKey: CBIJXXZSBDBWNP-LJQANCHMSA-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 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 575.13, ALogP 3.8, HBA 8, HBD 1, PSA 100.95, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.Cl.Cl.Cl
InChIKey: SLIZYKZIDPHDCO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.46, ALogP 2.5, HBA 7, HBD 2, PSA 123.24, QED 0.69
Compound (SMILES): COCc1nnc(N2CC3CC3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): Cc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIKey: AHZTWHGURKPTSJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 501.47, ALogP 2.98, HBA 9, HBD 1, PSA 112.13, QED 0.41
Compound (SMILES): NCC1OB(O)c2ccccc21
InChIKey: CIBFETVOAAGXSK-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv leuRS
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 162.99
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PAWLYZOLWHOCDX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.43, ALogP 2.91, HBA 5, HBD 1, PSA 91.71, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5F)[nH]c4nn3)nn2)cn1
InChIKey: ZVMKGMHBEHVEOQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 484.54, ALogP 4.01, HBA 7, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: KZDFKXHSGQQXNG-AREMUKBSSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.76, ALogP 5.57, HBA 9, HBD 2, PSA 91.43, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: SRDZGAINBRYGQH-VZMVMXEKSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells preincubated for 10 mins in presence of SAM followed by GPKRIA addition and measured after 20 mins by MALDI TOF-MS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1087.3
Compound (SMILES): Cc1nc(NCc2cccc(/C=C/C(=O)NO)c2)cc2c1[nH]c1ccccc12
InChIKey: WVPIUBRYNOUHIR-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.43, ALogP 4.16, HBA 4, HBD 4, PSA 90.04, QED 0.24
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: OTFVYUFJLHHPBE-VAWYXSNFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.41, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)nc12
InChIKey: IXPGJZFGSIADHR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2868.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.5, ALogP 3.93, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Cl)cc12
InChIKey: MMKGIUWHQSXVLW-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.98, ALogP 5.61, HBA 5, HBD 1, PSA 50.28, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5ccccn5c4=O)C3)c2c1
InChIKey: LNLNARFMSLDYSV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 536.68, ALogP 5.59, HBA 6, HBD 1, PSA 71.74, QED 0.26
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnn2CC)c1
InChIKey: BGUHSDDPJKEIPS-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.52, ALogP 2.42, HBA 6, HBD 3, PSA 116.56, QED 0.15
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: JODRMJIXTADIJA-JKSUJKDBSA-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 524.72, ALogP 4.59, HBA 9, HBD 3, PSA 93.1, QED 0.28
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)N)ccc1Oc1ccc(F)cc1.Cl
InChIKey: IKCROSXEEYQDIR-YDALLXLXSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.35, ALogP 2.89, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)C(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIKey: JMGDIVMXYSJEJG-LHHGPLNGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP-1R (7 to 36 residues) expressed in HEK293 or CHO cell membranes after 120 mins by radioligand binding assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 881.98, ALogP 8.23, HBA 13, HBD 1, PSA 152.69, QED 0.15
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCn3nnnc3-c3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: QDMWQWRUMXHYFZ-QNEVLQDUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 677.37, ALogP 8.95, HBA 7, HBD 1, PSA 90.13, QED 0.19
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCNC)cc21
InChIKey: FYVXXRPHNQNBHV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 3.94, HBA 5, HBD 2, PSA 59.31, QED 0.44
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: CUDQRGCYJUHPER-KXVAGGRESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 29680 nM (pChEMBL 4.53000020980835)
Descriptors: MW 504.71, ALogP 3.97, HBA 6, HBD 4, PSA 115.06, QED 0.45
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n2C)c(F)c1F
InChIKey: FYPQRYFCVXYSHL-NISQWKGESA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 492.54, ALogP 3.29, HBA 6, HBD 2, PSA 103.62, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)NCC2
InChIKey: UTFUJJTYIAEWGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.43, ALogP 3.91, HBA 6, HBD 1, PSA 86.52, QED 0.52
Compound (SMILES): CCC(C)(C)Cc1cn(CC(=O)O)c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: TWQYVPPQCFDMDQ-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 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.52, ALogP 4.79, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCCC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RPRWHESIZCGUBR-NEMOMTKUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2042.06
Compound (SMILES): O=c1[nH]nc(SCc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIKey: CPIVFBSMLUWACU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.16, ALogP 2.06, HBA 4, HBD 2, PSA 78.61, QED 0.85