lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: KLQFRHCVYPCZKN-WUFJHLHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1844.03
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: JTPHKKMJMGEGQC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to N-terminal 6xHis tagged NDM-1 (42-270 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using nitrocefin as substrate by monochromator based microplate reader analysis
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 331.34, ALogP 2.3, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCCCCC4)cc3)c2)CC1
InChIKey: ASAXVMPXEPKFRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 616.78, ALogP 8.01, HBA 5, HBD 1, PSA 74.35, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIKey: KNGXJTQDUFTJJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 2.45, HBA 6, HBD 0, PSA 89.98, QED 0.62
Compound (SMILES): Oc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c(Cl)c1
InChIKey: QRIJLSSABIPXPM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.72, ALogP 4.55, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): CC(C)N1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O
InChIKey: BNRSWMLKHCENGN-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.46, ALogP 1.86, HBA 6, HBD 2, PSA 89.07, QED 0.88
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: FZRJIKQGMGQNFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.4, ALogP 3.14, HBA 8, HBD 3, PSA 109.22, QED 0.51
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MMKNPNDGKGECTI-VKKZGUSMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 873.91, ALogP 6.97, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): c1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: WPEPXRQLELCQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.54, ALogP 2.97, HBA 10, HBD 1, PSA 101.67, QED 0.45
Compound (SMILES): c1ccc2c(-c3cnc4n[se]nc4c3)c[nH]c2c1
InChIKey: IOVBTKAYZUMLGK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in Escherichia coli BL21-DE3 rosetta cells at pH 6.5 potassium phosphate buffer using L-tryptophan as substrate measured after 15 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.19
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCC(=O)NO
InChIKey: SIQBLLZQOYYRSQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.46, ALogP 3.35, HBA 5, HBD 2, PSA 96.67, QED 0.29
Compound (SMILES): CCCOc1ccccc1C(=O)NC(=O)c1cc2cc(OC)ccc2s1
InChIKey: ZSUIEURJQQKYFF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.44, ALogP 4.27, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cccc(Cl)c1N3
InChIKey: IORKAYFARHABIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3ncc4ccccc43)CC2)cc1
InChIKey: RUUSHQRTAFZCNA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.59, ALogP 5.22, HBA 4, HBD 0, PSA 24.3, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)c(C#N)c2)[C@H]1NC(C)=O
InChIKey: ODKBCHZKIYQXLR-JBRSBNLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 84.69 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.62, ALogP 4.24, HBA 6, HBD 3, PSA 111.45, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: WXTJUQBZJRDWMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.63, ALogP 5.02, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): COCCNc1ccc(-c2cc(-c3ccccc3)nc(C(=O)NN)n2)cn1
InChIKey: PKWKAAOLAUCGEA-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.41, ALogP 1.87, HBA 7, HBD 3, PSA 115.05, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)c1
InChIKey: FEENZKVABJXATI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.5, ALogP 3.98, HBA 6, HBD 5, PSA 123.58, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CCC1)CNC2=O
InChIKey: VFRNGGRQEQZAIO-MFKMUULPSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 290.37, ALogP 1.19, HBA 5, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(=O)N(C)C)c[nH]c23)CC1
InChIKey: XSUCSFOUEJWINM-SAABIXHNSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.54, ALogP 2.76, HBA 6, HBD 2, PSA 101.48, QED 0.51
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(Cl)cccc3N2)cc1
InChIKey: VOJLXLQBFZYPGY-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CAFXVHWGUZVBJT-LJQANCHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.53, ALogP 1.94, HBA 5, HBD 3, PSA 127.59, QED 0.56
Compound (SMILES): Cc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O)n3)cc(O[C@@H](C)C(F)(F)F)c12
InChIKey: JKDVBRSZGMHNFZ-LBPRGKRZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.95, ALogP 5.77, HBA 8, HBD 2, PSA 90.02, QED 0.24
Compound (SMILES): Cn1cnc(-c2ccc(CN)cc2F)c1-c1ccc(C#N)cc1
InChIKey: SNEMVSDCWLRRNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.34, ALogP 3.22, HBA 4, HBD 1, PSA 67.63, QED 0.81
Compound (SMILES): Cn1nc(C(C)(C)O)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc21
InChIKey: DOXLNTCBRRSHQO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 488.59, ALogP 5.16, HBA 9, HBD 2, PSA 99.25, QED 0.37
Compound (SMILES): O=C1Sc2nc(Cl)nc(NCc3ccc(O)cc3)c2C1c1ccccc1
InChIKey: VGZSTEKUVRBHLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.86, ALogP 4.21, HBA 6, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): COC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: QKYRZOMLQRMQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.47, ALogP 5.06, HBA 5, HBD 1, PSA 80.76, QED 0.4
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(c2nncs2)C1
InChIKey: SWKKDSVLMWZIAV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.48, ALogP 1.99, HBA 8, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cl.Fc1ncccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: PITOHRLWVQMZNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.75, ALogP 3.59, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CCCCNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: XVCDPAYDRQBECA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.52, ALogP 5.77, HBA 8, HBD 3, PSA 114.2, QED 0.21
Compound (SMILES): CCCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3c(=O)n(CC4CCC(c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: ILAQEIPIKWBRQC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum 3D7 plasmepsin II
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 587.72, ALogP 7.66, HBA 6, HBD 2, PSA 107.44, QED 0.16
Compound (SMILES): COc1ccc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=CC32)cc1O
InChIKey: FHIKGFLBDPVZFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 424.91, ALogP 3.65, HBA 7, HBD 2, PSA 78.57, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: NBDVEQLTYXRWJV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 342.12, ALogP 4.18, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](C)O
InChIKey: MJVXYAATASWDDD-MDMMGAIVSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to N-terminal his6-tagged human recombinant Haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 2228.58
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccccc2CS(=O)(=O)c2ccccc2)COC12C=CC(=O)C=C2
InChIKey: GGHIHMFABRTXKB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.57, ALogP 3.48, HBA 5, HBD 0, PSA 80.75, QED 0.65
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(N5CCN(C6COC6)CC5)ncnc4[nH]3)cc2)cc1
InChIKey: IAGAFQNVPCUFIP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.54, ALogP 3.72, HBA 6, HBD 1, PSA 66.51, QED 0.49
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCOCC4)cc1c23
InChIKey: PVZNAGOIKGNGJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 360.41, ALogP 3.16, HBA 5, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CCn1cc2cc(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: PSRQNNDOHLXRFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.91, ALogP 2.81, HBA 11, HBD 1, PSA 117.45, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: NCDHTRYRDKAAFI-SANMLTNESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 567.52, ALogP 6.88, HBA 6, HBD 2, PSA 79.1, QED 0.24
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HANRHTWEKYINMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 481.6, ALogP 4.71, HBA 4, HBD 3, PSA 90.12, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NDPYOUYRQGSPLE-KUVKOWMYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1317.61
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(=CC(=O)NC3CCCCC3)CC2)s1
InChIKey: GHZOSIAHFXMZGX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.53, ALogP 3.07, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): Cc1cccc(Cn2cc(COc3ccccc3C=O)nn2)c1
InChIKey: AXUUJWHAVPABDR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.35, ALogP 3.03, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2
InChIKey: DLXAYOXMPQUZEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human full length recombinant mTOR in presence of [gamma-33P]ATP incubated for 40 mins by radiometric scintillation counting analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.56, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): C=CC(=O)N1CCc2ncsc2C1
InChIKey: VZMZJPWPJZQKIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using Ser/Thr 03 peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 194.26, ALogP 1.21, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=C(N1CCC(c2ccccn2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: LCFLSOOWDYTXTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.83, ALogP 3.78, HBA 2, HBD 0, PSA 33.2, QED 0.86
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SSRKMRKOAIRANV-YBEMNCNDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.44, ALogP 6.19, HBA 3, HBD 1, PSA 38.05, QED 0.28
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JXKMXUANGCYJLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.57, ALogP 5.14, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIKey: WFNATBSTZPICEW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.44, ALogP 3.96, HBA 6, HBD 2, PSA 89.27, QED 0.51
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XNDGXGMGLPQQBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.48, ALogP 5.28, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3nc(N)nc(C)c3c2)cc1F
InChIKey: QISBFEKHFJGYOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system using L-alpha-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.48, ALogP 3.56, HBA 8, HBD 3, PSA 132.48, QED 0.25
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)N[C@@H](CN)c2ccccc2)c1.Cl
InChIKey: BVVSIGGKVYVDTK-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.43, ALogP 3.79, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3C)c2cc1OC
InChIKey: LOHLKJHKLMMAEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 515.61, ALogP 5.89, HBA 8, HBD 2, PSA 99.53, QED 0.3
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)c(F)c1
InChIKey: MUBGJSZOGNNBEQ-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1067.57
Compound (SMILES): CCN(CC)C[C@@H](O)COCCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1
InChIKey: RFRWARUPZCQBCB-YTSGMCHZSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 811.36, ALogP 7.08, HBA 10, HBD 3, PSA 130.95, QED 0.06
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIKey: UQIQXNAAUDYREJ-BHDSKKPTSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.24
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(C)=O)cc2c1=O
InChIKey: RVHURORZXWXWCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.38, ALogP 3.57, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1noc2ccccc12
InChIKey: LDDWCYQUXKSZIJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc([C@@H]2N[C@H](CO)Cc3ccc(Cl)cc32)cc1
InChIKey: TVCQBJLUFMDDEH-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.79, ALogP 3.24, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LGICVDGDWJJCIH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 as substrate incubated for 40 mins in presence of Mg-ATP mix by scintillation counter analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.42, ALogP 3.45, HBA 7, HBD 2, PSA 122.27, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PFEKGSUYFURXSR-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3251.66
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)B(O)OC2)c1cccc(Oc2ccccc2)c1
InChIKey: AIXWFPLMOOFTMA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.22
Compound (SMILES): COc1ccccc1-c1c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)[nH]c(C)c1C(C)=O
InChIKey: AEOJLEMCDFKAEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1672.5 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.55, ALogP 4.5, HBA 5, HBD 2, PSA 77.25, QED 0.44
Compound (SMILES): COc1cccc(CC(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: ZAUUZIRLIWCWEF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 637.76, ALogP 6.23, HBA 6, HBD 1, PSA 105.25, QED 0.19
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)OC(C)(C)C
InChIKey: XIHDGGXIQXHWON-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 4597 nM (pChEMBL 5.340000152587891)
Descriptors: MW 511.58, ALogP 3, HBA 9, HBD 3, PSA 155.39, QED 0.37
Compound (SMILES): Cc1cccc2c1OC[C@H]2C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: VHVPODHDCQQIQT-WBVHZDCISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 339.2
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: LCXFTIUZOBDGCF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 511.37, ALogP 5.99, HBA 6, HBD 3, PSA 105.34, QED 0.2
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: SIOMQPXEZQHGQB-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.35, ALogP 2.41, HBA 5, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild type FGFR4 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Cc1ccccc1
InChIKey: SYSSEELXNKGLMA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.27, ALogP 2.61, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COc1ccc([C@H]2C[C@H]2N)cc1F
InChIKey: SHTASVBUYVBQSH-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 181.21, ALogP 1.65, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: UPVUNETUEQQLTD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.44, ALogP 2.48, HBA 9, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1coc(-c2ccccc2)n1
InChIKey: LEFWOFCETUSMFZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 414.51, ALogP 4.2, HBA 5, HBD 2, PSA 86.08, QED 0.47
Compound (SMILES): O=C([C@H]1C[C@@H](c2ccc(Cl)cc2)CN1)N1Cc2ccccc2C1
InChIKey: KSRPCTNRBPRPAK-SJLPKXTDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.83, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: ZVUPNIJJKZOKIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.62
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1
InChIKey: QKTDFKHWLJITMV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.47, ALogP 2.82, HBA 5, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CNCCO2)cc1
InChIKey: DSOQZNLSHRCXAM-ISJGIBHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 11.65 nM (pChEMBL 7.929999828338623)
Descriptors: MW 519.66, ALogP 1.42, HBA 7, HBD 3, PSA 117.2, QED 0.39
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCNC5=O)n3)nc2)CC1
InChIKey: PZNJKWXGJKXLOU-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 2.48, HBA 7, HBD 2, PSA 103.35, QED 0.58
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: KAGSPINYGPNPCN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 349.48, ALogP 4.83, HBA 3, HBD 2, PSA 49.94, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3cccnc3)C2=O)cc1
InChIKey: QUHGIWQRVMFMSR-RCCKNPSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.49, ALogP 4.12, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(C#N)s1
InChIKey: SJSMJONZJKYFSI-KBOSCXGNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.74, ALogP 5.64, HBA 7, HBD 1, PSA 86.84, QED 0.5
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIKey: JCVPRCJMVAWOBT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.64, ALogP 2.95, HBA 8, HBD 2, PSA 139.76, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LVUTUSXMQLXVAE-GUGPMROZSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin (134 to 665 residues) expressed in Escherichia coli BL21 assessed as dissociation constant incubated for 45 mins by fluorescence polarisation assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2323.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: ANUXINVPZCWBPX-LUVWLHFXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 644.07, ALogP 0.9, HBA 7, HBD 6, PSA 213.86, QED 0.16
Compound (SMILES): N#Cc1ccc(-n2ccc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F
InChIKey: CHDOJNWKZWGGKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.36, ALogP 3.64, HBA 6, HBD 1, PSA 113.85, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Cl)ccc1O
InChIKey: JCSAFXVIHCZREE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)CC2)n1
InChIKey: QTUUSQLOSMOHLV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.33, ALogP 3.27, HBA 6, HBD 1, PSA 90.29, QED 0.78
Compound (SMILES): COc1cc2cc(C)c(N)nc2cc1OCCCN1CCCC1
InChIKey: OXMARWSLXCQYNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 206.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 315.42, ALogP 3, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): COc1cc(OC)cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cnn(C)c5)c(C)nc4N3)C2)c1
InChIKey: VPLWSGGNMOIHSS-CRYYWNKWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 475.59, ALogP 3.94, HBA 7, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZKSMPIMHIMQEPW-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 905.15, ALogP 6.56, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ccncc1.Cl.Cl
InChIKey: DVBKZIHLESQCKV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.36, ALogP 2.3, HBA 4, HBD 2, PSA 81.57, QED 0.91
Compound (SMILES): C/C(=C\[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChIKey: MZUPEDPADUBWHX-QSYMJUOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST-tagged SHP2 (unknown origin) using 8-difluoro-4-methylumbelliferyl phosphate as a substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: RKUGLBWIDGRJLB-XAUNCYBDSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 580.68, ALogP 2.41, HBA 7, HBD 6, PSA 183.84, QED 0.14
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)nc(C(F)(F)F)c2)cc1OC
InChIKey: UWMUYSVIHVLSLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.97, ALogP 5.1, HBA 9, HBD 2, PSA 148.78, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: IWZBRDQHSFANGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.59, ALogP 3.46, HBA 8, HBD 2, PSA 95.39, QED 0.38