lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IVTCCEFWHQBFND-KWXIBIRDSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 702.8, ALogP 4.28, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: VRSYZFGFCIGGNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: CXIDNSXZEDONQT-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 612.68, ALogP 5.99, HBA 6, HBD 4, PSA 100.72, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](F)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: ZUAOLTHDGJCIFZ-MSIAEKDKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 797.83, ALogP 1.86, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: JZIKIPGYXCRVNC-AWCRTANDSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 608.78, ALogP 4.27, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ONQWPVVGQDSHAR-WOJBJXKFSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.53, ALogP 1.84, HBA 8, HBD 6, PSA 215.94, QED 0.04
Compound (SMILES): Cc1cc(OCc2sc(-c3ccccc3)nc2C)ccc1OCC(=O)O
InChIKey: ZHRJMGCEKHQMTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.47, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: UZPVEUSTVZGUFZ-OITXHHBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 424.33, ALogP 2.6, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): O=C1N[C@H](c2ccnc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1
InChIKey: UCKNUQDRESEENB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cccc(CC(=O)O)c3)sc2n1.Cl
InChIKey: SACPPRASIJQEMJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.45, ALogP 2.79, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12
InChIKey: FBEBMWSKPAYCSV-KKVAFCGZSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.43, ALogP 4.97, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIKey: KJGVOZUUQNUFEO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.79, ALogP 5.77, HBA 4, HBD 1, PSA 72.19, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: WHRKMMNRCVIVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.34, ALogP 2.16, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: XVLJCWMGPUABNA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.41, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cncn3C)c(Cc3ccccc3)c1COC2
InChIKey: XCNHCCCLXZRZII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): Oc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1O
InChIKey: ROSLVEJXMJBPPD-LJWFOBJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 483.53, ALogP 2.2, HBA 9, HBD 5, PSA 136.55, QED 0.22
Compound (SMILES): CC(=O)NCc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: OQWKSXIIRQRYPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 386.46, ALogP 2.92, HBA 4, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): COc1ccc(CN2CCCC(COc3ccc4c(C)c(C)c(=O)oc4c3)C2)cc1OC
InChIKey: KLZPNESZOSTZAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.54, ALogP 4.72, HBA 6, HBD 0, PSA 61.14, QED 0.5
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTZCILVKIVEATD-ASMAMLKCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.63, ALogP 4.86, HBA 4, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2C(F)(F)F)C3)n(C)c1=O
InChIKey: WQRBKPRTQRCLHW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.84, ALogP 2.16, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C(F)(F)F)cc(Cc2ccccc2OC)c1=O
InChIKey: YPUPIKYQGHCSIY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.94, ALogP 5.88, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UXTAXLIFMSZDCV-BHRDRLSISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 698.86, ALogP 3.34, HBA 8, HBD 3, PSA 138.6, QED 0.18
Compound (SMILES): CCn1cc(-c2cc3c(cc2F)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)cn1
InChIKey: KSXOPBGLINKBMM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.52, ALogP 5.36, HBA 5, HBD 1, PSA 55.87, QED 0.39
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3Cl)s2)cc1Cl
InChIKey: LBYJUXCSVNOKGC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.7, ALogP 6.46, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: ZQZKEXHIYZDVPG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-LOSJGSFVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): C[C@H](C(=O)NC1COc2ccccc2C1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: DKLUNKKXISSMIY-KIAYWQFFSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q68ED2
Assay: Agonist activity at mouse mGlu7
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.44, ALogP 2.59, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CSELZCCCXKFPHX-ZZUYEWEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 672.82, ALogP 2.82, HBA 8, HBD 3, PSA 138.6, QED 0.2
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: NMSSASFVJWYPBP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.56, ALogP 3.8, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZMPJDHGJNDQVLQ-LNBGRKRMSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.36, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.26
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: CSZQCVUJYVGECW-JHHXQTBCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.88
Compound (SMILES): C=CCNC(=S)NNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZNKBYJMHBTUJRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.44, ALogP 3.09, HBA 3, HBD 3, PSA 48.98, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF)[C@@H](C)O
InChIKey: PMYPNFBIBCZGNI-SBFOQGNTSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.52, ALogP -1.4, HBA 7, HBD 6, PSA 191, QED 0.17
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)n(C)c2c1
InChIKey: IJWQFQTVUNUINJ-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 628.17, ALogP 7.12, HBA 6, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCOC(c3ccccc3)C2)C1
InChIKey: GORVTIVALOJRKC-GICMACPYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.32, HBA 4, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(O)(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZFIPISBFKFMSDG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.37, ALogP 1.05, HBA 7, HBD 2, PSA 108.52, QED 0.64
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: FQUBTLMSWPIBBP-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Binding affinity to biotinylated full length human ADCK3 expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.8, ALogP 4.66, HBA 5, HBD 1, PSA 52.61, QED 0.73
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1N
InChIKey: FUHUKPVSBLOKHW-NZURWCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 499.49, ALogP 3.99, HBA 6, HBD 2, PSA 116.47, QED 0.48
Compound (SMILES): CNC(=O)N1CCc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc21
InChIKey: AZLDQJBKTXXMNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.58, ALogP 2.88, HBA 6, HBD 2, PSA 121.52, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: RKGMGDXGZDVJJE-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.51, ALogP 4.63, HBA 6, HBD 3, PSA 87.14, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: JMYRLLDWQJZCBL-MDAOHFTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 688.83, ALogP 5.41, HBA 6, HBD 3, PSA 165.66, QED 0.06
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4cccnc34)cnc12
InChIKey: LSRDHJRTPDBGIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.44, ALogP 4.29, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4cccnc4C)nn3C)c2c1
InChIKey: XOOOVBIJTLNDTL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 335.37, ALogP 2.9, HBA 7, HBD 0, PSA 74.95, QED 0.57
Compound (SMILES): CCCn1nnc(O)c1CC(N)C(=O)O
InChIKey: USYLWLCSVZBRGM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 214.22, ALogP -0.65, HBA 6, HBD 3, PSA 114.26, QED 0.6
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CC(=O)Oc3cccc(CC(=O)O)c3)c2)cc1
InChIKey: VUDDWKQGYZRKCB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 643.6, ALogP 5.47, HBA 8, HBD 4, PSA 174.12, QED 0.08
Compound (SMILES): Cc1ccc2c(c1)OC[C@](C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: AXOMYVRKJFDZJX-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 2.17, HBA 6, HBD 1, PSA 102.01, QED 0.8
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cccc(Br)c23)nc2c1CCCC2
InChIKey: HDPKFKWBVMIZEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 415.34, ALogP 3.37, HBA 4, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: VPAFDEDTWDQIJF-AREMUKBSSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.99, ALogP 6.1, HBA 7, HBD 1, PSA 76.3, QED 0.26
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YLGJDOPFTMXBLO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 542.59, ALogP 2.15, HBA 8, HBD 2, PSA 133.39, QED 0.37
Compound (SMILES): O=C(C1CCN(c2cccnn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: AMQNDBREMDCFAT-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 2.65, HBA 5, HBD 0, PSA 61.69, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: HBDAKAAARJLQFK-MQKGHYHGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.61, ALogP 4.76, HBA 5, HBD 2, PSA 93.21, QED 0.31
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@@H]5CCCO5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: ZQNLSYAFNSXFET-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.53, ALogP 3.59, HBA 6, HBD 3, PSA 101.04, QED 0.58
Compound (SMILES): Cc1cc(N(c2nccc3occc23)C2CCCC2)ccc1-c1c(C)ncc2nccn12
InChIKey: RQILOYKDXOGAOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 423.52, ALogP 6.24, HBA 6, HBD 0, PSA 59.46, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(F)cc3)ncn2)c1
InChIKey: LBBSGHVXVSKJLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.4, ALogP 4.1, HBA 5, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): C#CCOc1cc(N(CC)CC)ccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: PGQKYRBCFJSQLV-XQNSMLJCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 197.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.52, ALogP 2.81, HBA 5, HBD 1, PSA 84.99, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: BCQXILHHRAEBLY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 226.69, ALogP 2.91, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)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](CO)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](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[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](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: DLSWIYLPEUIQAV-CIIFZSTISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) overexpressed in CHO-K1 cells assessed as cAMP production incubated for 30 mins by HitHunter cAMP assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4113.64
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal GST-tagged human AKT2 (120 to 481 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CN(C)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: FUAOJZPZOKDADM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 2.33, HBA 7, HBD 3, PSA 86.52, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic HDAC substrate-3 by fluorescence assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccccc2C#N)CC1
InChIKey: IDKREZLUCBUQSX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.48, ALogP 2.75, HBA 6, HBD 0, PSA 73.37, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: ICTOQALMBSJMFA-VLJVSFDDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 2358.78
Compound (SMILES): CCC[C@H]1CC[C@H](N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1
InChIKey: ZCIZKXJBEHMMAB-KESTWPANSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.57, ALogP 3.67, HBA 9, HBD 0, PSA 96.63, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3cccc(C)c3oc2=O)cc1OC
InChIKey: YSSMFDCNHKVZSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: NGERANTYJBWJKM-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.4, ALogP 3.18, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: BUWOYLMMLYDJLI-QCCGTXRUSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 0.93, HBA 6, HBD 1, PSA 94.11, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VZOYKZSGYKVMTD-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.65, ALogP 3.51, HBA 8, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)nc34)CC2)CC1
InChIKey: KAGIUJHJQROBJI-RUCARUNLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.57, ALogP 2.48, HBA 11, HBD 2, PSA 137.12, QED 0.55
Compound (SMILES): CCCCCCn1cc(O)c(=O)cc1COC(=O)[C@@H](N)Cc1ccccc1
InChIKey: YYFGOTXRWISRGI-SFHVURJKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in diphenolase activity
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 372.47, ALogP 2.75, HBA 6, HBD 2, PSA 94.55, QED 0.49
Compound (SMILES): CC(=O)NC1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: CVQVNGLJRVYAAY-IBGZPJMESA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 518.56, ALogP 3.88, HBA 5, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: CFJCUMTYUVLAQW-RZQIEMFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in inositol phosphate production after 30 mins by HTRF assay
Measurement: EC50 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1598.92
Compound (SMILES): NCCCC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIKey: BHZABWWULWHRIY-JAXGQCOVSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of IDE (unknown origin) assessed as cleavage of Mca-RPPGFSAFK(Dnp)-OH by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 757.93, ALogP 1.84, HBA 8, HBD 7, PSA 231.68, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4cccc(C)c4)nn3)cc2)cn1
InChIKey: FPTCXGQQLXJRBO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): [2H]C1(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCOCC1
InChIKey: FYNMINFUAIDIFL-WBQFYUNPSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 542.56, ALogP 5.12, HBA 7, HBD 1, PSA 85.81, QED 0.46
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ANPOOXGLUJDCFJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 459.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.39, ALogP 3.54, HBA 8, HBD 1, PSA 99.63, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc3[nH]nc(C(=O)N[C@@H]4CCN(C#N)C4)c3c2)cn1
InChIKey: GLKFHDRMTXTYJF-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.25, HBA 6, HBD 2, PSA 102.63, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIKey: YFDCRPUOAPKOIE-GOSISDBHSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.64, ALogP 3.93, HBA 7, HBD 2, PSA 98.24, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(C)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: JOLDKDJXLUVCBX-ZJSXRUAMSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 591.6, ALogP 2.55, HBA 7, HBD 6, PSA 198.26, QED 0.04
Compound (SMILES): Cn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIKey: QXAVQTCMAFPTHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.46, ALogP 5.46, HBA 4, HBD 1, PSA 60.05, QED 0.44
Compound (SMILES): COC(=O)C[S@@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: NXNPWHYVQHPGKH-HEJPQYQCSA-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 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.4, ALogP 3.54, HBA 6, HBD 2, PSA 103.62, QED 0.38
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)o1
InChIKey: NICJGSNTGXJVJW-GOSISDBHSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.5, ALogP 2.58, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: YCVBVWURMNQERQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.6, ALogP 0.39, HBA 11, HBD 5, PSA 224.62, QED 0.27
Compound (SMILES): O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CC[C@@H](O)c4ccccc43)c2n1
InChIKey: IYBFFPQJRZTGJY-HZPDHXFCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 390.4, ALogP 1.97, HBA 7, HBD 4, PSA 128.69, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MFMJUEMNPKCWHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 513.65, ALogP 4.82, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C(=O)N3CCc4ccccc4C3)cc2C)n1
InChIKey: XYKYENKGKZNDBP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.39, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OKQYFUTVJIHUEB-UCFSWNRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1999.31
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Cell Assay: Inhibition of RSK phosphorylation (pRSK A375SM)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-JTQLQIEISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CC)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: HENBTKZOVQDYEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 555.73, ALogP 4.7, HBA 7, HBD 2, PSA 99.15, QED 0.31