lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIKey: YYAPEWOIUUICBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.42, ALogP 4.13, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1cc(-c2nnn[nH]2)ccc1Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: WJLNLMWGUFNCNW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.4, ALogP 4.76, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: BHZNSWKZYRRMJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 262.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.49, ALogP 4, HBA 4, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(F)c(F)c(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: XJXIKJBYNWXJQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: GFAYUVBSUOIFEH-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1790.93
Compound (SMILES): COc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: MGFVWVMYBAGWEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 34460 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.99, ALogP 5.31, HBA 6, HBD 0, PSA 54.63, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: BOCOJTBDLONOHJ-PVAVHDDUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5723 nM (pChEMBL 5.239999771118164)
Descriptors: MW 241.38, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n(C)n1
InChIKey: QNRIYHGGOHONAY-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1
InChIKey: PROPOTQWIMVSMQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)cc1
InChIKey: KTPAXAGYXGNINF-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.42, ALogP 1.04, HBA 8, HBD 2, PSA 140.64, QED 0.61
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: GDUHZFHQEPBAQS-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 541.5, ALogP 4.83, HBA 5, HBD 4, PSA 125.99, QED 0.25
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) using bupropion as substrate by EROD assay
Measurement: IC50 = 45350 nM (pChEMBL 4.340000152587891)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3ccccc3-n3nccn3)cc2s1
InChIKey: SWJBFNAWLRQCDP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: RPUSEGPMQOCPCB-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 579.62, ALogP 6.55, HBA 6, HBD 3, PSA 114.99, QED 0.18
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OCCOCCOCCOCCOCCOCCO)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCC(C)(CO)C(=O)NCCCCC(Cl)C(OCc3ccccc3[N+](=O)[O-])OCc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
InChIKey: XNRJJOXRHUBARV-JHDJNTMOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HeLa cell lysate incubated for 3 hrs in presence of UV irradiation by TRAP analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 4909.95
Compound (SMILES): CC(C)CN1[C@@H]2CC[C@H]1C[C@@H](N1CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C1=O)Sc1c(Cl)ccc(O)c13)C2.Cl
InChIKey: IQLVTJKFLJNKGG-LAQYFMENSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 < 1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 633.24, ALogP 5.69, HBA 8, HBD 2, PSA 113.75, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3F)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NHNPVKSKOBTUFO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cc(F)cc(F)c4)nc3)n2)cn1
InChIKey: PRLOOMSMKJGMCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 537.57, ALogP 4.4, HBA 7, HBD 0, PSA 80.04, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(C)cc2)N(C)C)ccc1OCc1c(C)noc1C
InChIKey: FVFVUGHEPITKDE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK-Blue hTLR7 cells assessed as inhibition of CL307 induced NF-kappaB activation preincubated with compound for 1 hrs followed by CL307 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.54, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CC#N)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PXYKKGPHKUHQGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.43, ALogP 3.29, HBA 7, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): NCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: NGMLLPPGLRZCIC-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 425.88, ALogP 2.8, HBA 6, HBD 2, PSA 114.35, QED 0.63
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: PZUZQILCRXEUJW-VUNKPPBISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L mutant in HEK293 cells in presence of R1881
Measurement: IC50 = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.94, ALogP 3.13, HBA 6, HBD 2, PSA 103.39, QED 0.73
Compound (SMILES): Cc1nc(C(F)(F)F)nc(-c2cc(NCCN(C)C)nc3[nH]ccc23)c1C
InChIKey: VRGGERUGXSEQDF-UHFFFAOYSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to biotinylated His/Avi-tagged human LAG-3 (23 to 450 residues) lipophilic canyon binding site extracted from HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.4, ALogP 3.63, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(C3CCCCC3)n2)c1
InChIKey: KXPHIXYEJAQFQN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.53, ALogP 3.54, HBA 7, HBD 0, PSA 72.08, QED 0.63
Compound (SMILES): Nc1c2c(nc3ccc(-c4cccs4)cc13)CCCC2
InChIKey: QWKAMJXVDJQTNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 280.4, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)Oc1ccn2c(-c3nccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VAACQQKEAOMFMY-GJZGRUSLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at Gal4-fused full length human RARgamma LBD transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as transactivation incubated for 12 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: HNHAVVKFTSKGCD-NXCGSPNESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human N-terminal Flag-tagged MAOA extracted baculovirus infected in Sf9 cells measured after 0.5 hrs by MAO-Glo Assay
Measurement: IC50 = 839.73 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.54, ALogP 3.78, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-MRXNPFEDSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-n5cccn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: XTBIVQMVABXOGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.48, ALogP 3.88, HBA 8, HBD 0, PSA 94.62, QED 0.34
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCN1C1CCNCC1
InChIKey: AOOBBNPFOOYVPE-NYIQPMNJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 537.06, ALogP 3.4, HBA 8, HBD 3, PSA 122.54, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)cc1
InChIKey: JIIVYTJYOIJGBD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 570.33, ALogP 3.97, HBA 6, HBD 3, PSA 143.99, QED 0.36
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MTMXEZIJOCYKOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.49, ALogP 3.24, HBA 7, HBD 2, PSA 96.58, QED 0.44
Compound (SMILES): COc1ccc2c3cn(c2c1)CCCCC(=O)Nc1cc(c(OC)cc1N(C)CCN(C)C)Nc1nccc-3n1
InChIKey: FLDIRPKQVDOGJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 543.67, ALogP 4.98, HBA 9, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(OC(F)(F)F)c1
InChIKey: MUTGPAHFQBJIDJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.43, ALogP 3.9, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GABDOHUBRJHSHJ-BJKOFHAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.58, ALogP 2.16, HBA 8, HBD 4, PSA 113.33, QED 0.37
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2)n1
InChIKey: HMOLYNDZKQFQRK-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.37, ALogP 2.44, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: XDWPFLPGCPKHJE-VWZYQOTDSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells by AlphaScreen assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2030.46
Compound (SMILES): C#CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: GXZHXBOGAHNQRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.45, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: QZJNMEGXXIPQPO-ALQDNXONSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1543.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCC3CCC(C)CC3)cc2C)n1
InChIKey: ITRNZDJYKBZHRY-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: PMQTVSMYWDJLJT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(C(F)F)ccnc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: CGHQENYAEAQDIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.42, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.23
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: MXJQLFUTXMDIFP-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 397.8, ALogP 1.08, HBA 6, HBD 3, PSA 142.53, QED 0.62
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(C5CCCO5)c4n3)cc1)C2
InChIKey: MFYNUBWZPRWSEI-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.49, ALogP 3.38, HBA 7, HBD 1, PSA 58.45, QED 0.74
Compound (SMILES): CNC(COC)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(COC)cc3Cl)c2=O)c1
InChIKey: AMUPQNBXJXRKHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 507.38, ALogP 2.82, HBA 9, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): CCC1=[N+](C)[C@H](C)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: BPRAIZNGRFMFPK-PKLMIRHRSA-M
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 4.26, HBA 0, HBD 0, PSA 3.01, QED 0.74
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(-c2c(C)ccn3ccnc23)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: NLDFFJYNOBHHFR-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 239.82 nM (pChEMBL 6.619999885559082)
Descriptors: MW 613.7, ALogP 5.08, HBA 12, HBD 0, PSA 115.02, QED 0.23
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC=C(c2c([C@H](C)n3nc(-c4cncc(O)c4)c4c(N)ncnc43)oc(=O)c3ccccc23)C1
InChIKey: FYJIRWCFWQNUDB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 640.68, ALogP 3.97, HBA 13, HBD 2, PSA 196.36, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: RQUHHFHUFQKOIK-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.49, ALogP 2.71, HBA 6, HBD 3, PSA 139.03, QED 0.49
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CNc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(c9ccc(Cl)cc9)CC(C)(C)CC8)CC7)cc6Oc6cnc7[nH]ccc7c6)cc5[N+](=O)[O-])CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: CADBFZORWBKQDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscan assay
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1349.03
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5ncccc45)cn2)C3)cn1
InChIKey: IFYWWUJEQLGUEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.52, ALogP 4.16, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: JMNIQVZAPAHUNB-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 93.31 nM (pChEMBL 7.03000020980835)
Descriptors: MW 622.6, ALogP 4.77, HBA 10, HBD 1, PSA 128.66, QED 0.23
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIKey: YZEONVUVDPZKKN-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.4, ALogP 3.63, HBA 6, HBD 2, PSA 65.69, QED 0.71
Compound (SMILES): Clc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: KMFMKYIAPOWADZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: QZQAZJSOARDRRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCCCCCOc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: MYKXVMXVVQHLFD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.43, ALogP 3.4, HBA 5, HBD 3, PSA 107.3, QED 0.23
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TYZVMHFDXSYFMT-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)n1
InChIKey: AROFJQMNYKXITK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.42, ALogP 3.42, HBA 5, HBD 3, PSA 100.94, QED 0.5
Compound (SMILES): O=C(CCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: RVKXWOMJNUCYIC-UONOGXRCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 290.36, ALogP 2.11, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cc[nH]n5)cc5ncccc45)cn2)C3)cn1
InChIKey: HWMTUHZIKVJRAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): O=C(N[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: YZECREGEPRUCCC-QFVDLFBYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 635.49, ALogP -0.7, HBA 17, HBD 12, PSA 313.46, QED 0.11
Compound (SMILES): CCC(C)C(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: SYDDXYVMYFFAHF-FUQDQGBKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 495.71, ALogP 6.41, HBA 3, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@](C)(C(N)=O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: MQBCMFHOUMQKFT-BRXYURPTSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.82 nM (pChEMBL 7.96999979019165)
Descriptors: MW 594.69, ALogP 3.96, HBA 11, HBD 1, PSA 140.81, QED 0.31
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(O)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: MNUPOEIAPAJILM-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 396.49, ALogP 1.9, HBA 6, HBD 4, PSA 97.72, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cn2)cc1
InChIKey: BCCPWDDKFGNOHM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.34, ALogP 6.87, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): C[C@@H]1CCC[C@H](C)[C@@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: SZXOTSWGGMXOQU-PTEHBNRSSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.45, ALogP 2.07, HBA 7, HBD 3, PSA 111.63, QED 0.67
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: GYTGQPBJLJEUQO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4s3)C[C@@H]2C)c1
InChIKey: PXPPNHBQRUHECR-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC#CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GZFWHZRGBUJPRA-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 234.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.9, ALogP 1.53, HBA 8, HBD 1, PSA 96.37, QED 0.73
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(CCO)CC4)c3)c2n1
InChIKey: KYJDPUMUDHBZEF-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.66, ALogP 2.78, HBA 11, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3I)cc2)c2ccc3ccccc3c2N1
InChIKey: QPPQSKNQEJMRIB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.35, ALogP 5.7, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIKey: GRNPHPDIGUCBTP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Inhibition of human TREK2 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 24590 nM (pChEMBL 4.610000133514404)
Descriptors: MW 321.42, ALogP 3.92, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc3ccccc3c2)C1
InChIKey: KALUPWICINXXAQ-ODZNMXLQSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 713.74, ALogP 6.02, HBA 6, HBD 3, PSA 136.48, QED 0.2
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NYISNUTUFGMHJB-NJOAMBNBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4029 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.51, ALogP 1.88, HBA 9, HBD 3, PSA 177.1, QED 0.32
Compound (SMILES): Cc1cccnc1-c1csc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)c1
InChIKey: VDGNPEFFHQRGOP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.93, ALogP 4.4, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: SJRCFUIPZBGGAI-HZCBDIJESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 497.99, ALogP 5.3, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)cc(F)c3F)n(-c3ccncn3)c2C1
InChIKey: HXPQMNQSHPIRDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1C1CCN(CC(F)F)CC1
InChIKey: IIKFZLWCVDOGJV-BXVZCJGGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 615.12, ALogP 4.76, HBA 8, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: VBBDUIAGZNUOLM-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 555.53, ALogP 4.92, HBA 6, HBD 3, PSA 114.99, QED 0.22
Compound (SMILES): COc1c(F)cccc1C(O)CCNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F
InChIKey: WGSZIBOZZBGNJW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.48, ALogP 3.43, HBA 7, HBD 3, PSA 114.77, QED 0.38
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: WHPJJMZENVEHJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 469.98, ALogP 5.17, HBA 6, HBD 0, PSA 69.19, QED 0.39
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): O=C1C(Nc2ccc(F)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: ZDHVZFOONDOVMD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.4, ALogP 4.22, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: RLAHYJNCFMFLAY-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.3, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZZPVQJWLQXQXDM-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 482.46, ALogP 4.65, HBA 6, HBD 2, PSA 95.12, QED 0.53
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(C(=O)O)ccc32)cc(C)c1Cl
InChIKey: AFIYWSITQRIMOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.84, ALogP 5.08, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: JDHYSUZGZSFTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 5455 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.45, ALogP 4.37, HBA 4, HBD 2, PSA 79.26, QED 0.53
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: RBMFBPYWDNUFFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)NCc1ccccc1
InChIKey: RZXRZNJXOTZHGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.46, ALogP 2.38, HBA 6, HBD 3, PSA 97.86, QED 0.64
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6cccc(F)c6)c5=O)cc4)c23)c1
InChIKey: SRXDFFHPTCKMBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 917.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2C[C@H](O)CCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: XFCVZKGTDBJYAR-LCZVWEAUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 567.09, ALogP 2.88, HBA 9, HBD 4, PSA 156.76, QED 0.41