lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cn(Cc3cccc(C(=O)NO)c3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: RTQNKAZAFPUMQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.43, ALogP 0.29, HBA 10, HBD 3, PSA 148.49, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: WVNFJUKQLUXMAI-UQKJNECSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3943.46
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCCc3ccccc3)c(=O)c2cc1OC
InChIKey: NXLXBPDLHPZMCS-YRNVUSSQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteosome beta2c subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.48, ALogP 3.32, HBA 5, HBD 1, PSA 69.56, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ncccn2)CC1
InChIKey: CAWIYYLHESHZSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP 1.97, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOC[C@H](O)CN(CCO)CCO)c3)c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: IWPWZMJECOCJPU-YTSGMCHZSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 843.36, ALogP 5.03, HBA 12, HBD 5, PSA 171.41, QED 0.05
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JAJKWFQDRQCLIJ-HJKWLTBHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.6, ALogP -1.83, HBA 16, HBD 6, PSA 229.91, QED 0.16
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2csc(N3CCNCC3)n2)c1C1CCCC1
InChIKey: HIQSGTMYVPXYRT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.51, ALogP 3.72, HBA 5, HBD 2, PSA 61.02, QED 0.82
Compound (SMILES): COc1ccc(Sc2ccncc2Nc2ccc(C#N)c3ccccc23)c(CC(=O)[O-])c1.[Na+]
InChIKey: IBZXFAFPNXJUQD-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.51, ALogP 5.64, HBA 6, HBD 2, PSA 95.24, QED 0.38
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCC(C(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: VTENXMBRDZIXJS-LOSJGSFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 565.67, ALogP 4.96, HBA 6, HBD 2, PSA 90.7, QED 0.42
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2)cn1
InChIKey: YETXOKKCFRDLEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.45, ALogP 0.89, HBA 9, HBD 3, PSA 135.6, QED 0.41
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: XGGXPLTZWPQMAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 402.55, ALogP 3.16, HBA 6, HBD 0, PSA 68.09, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1cc(Br)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIKey: PEIZZQHVKWDXRU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.23, ALogP 4.32, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC#N)C1
InChIKey: ZSDNEXABROUHAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.37, ALogP 0.66, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): C[C@H]1CN(Cc2ccc(/C=C/C(=O)NO)cc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: ZRIDRENRJOMKEQ-XSKGNTKESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.55, ALogP 2.23, HBA 8, HBD 3, PSA 125.37, QED 0.28
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)nc3[nH]ccc23)CC1
InChIKey: JUVJFMVGYBBDKN-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.5, ALogP 3.39, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: RZKAAMIIYHIWQM-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease nsp3 expressed in Escherichia coli BL21 (DE3) using LKGG-AMC probe as substrate by fluorescence based biochemical assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.5, ALogP 6.16, HBA 5, HBD 2, PSA 110.57, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: GQQWNORGLWLXNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.45, ALogP 3.89, HBA 6, HBD 4, PSA 118.27, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2Cl)o1
InChIKey: FCALQYOEHVUZLN-OMCISZLKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 40590 nM (pChEMBL 4.389999866485596)
Descriptors: MW 323.76, ALogP 2.47, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): CCn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: GLDMGNCZSOFLHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.56, ALogP 3.03, HBA 6, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: UXDICIZXQDTXGA-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.37, ALogP 6.28, HBA 6, HBD 3, PSA 101.16, QED 0.25
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: MEQDTIRBXKCSCI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 442.5, ALogP 4.54, HBA 6, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: ANAQCVXUMUTPJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 618.67, ALogP 5.2, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: RYHYLYNZOHWCCP-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MTase activity of SARS-CoV-2 NSP14 expressed in Escherichia coli BL21(DE3) using GpppA and SAM as substrate preincubated for 15 mins followed by SAM addition incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.47, ALogP -0.45, HBA 11, HBD 4, PSA 178.37, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: MHZGDAJOAQDREU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.96, ALogP 4.4, HBA 6, HBD 2, PSA 73.39, QED 0.54
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: TXZPRVKJSAUJSV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to peripheral benzodiazepine receptor (unknown origin)
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.43, ALogP 3.38, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1
InChIKey: AIIKLMJLYXDANE-AWNIVKPZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 34720 nM (pChEMBL 4.460000038146973)
Descriptors: MW 458.48, ALogP 7.84, HBA 3, HBD 0, PSA 30.96, QED 0.27
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1
InChIKey: NMZATJZWHZOUID-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1223.14
Compound (SMILES): COc1cc2c(cc1Cl)nc(SCC(=O)N1CCOC1=O)n2Cc1ccccc1
InChIKey: QKCAVMMSYLEWKB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.9, ALogP 3.82, HBA 7, HBD 0, PSA 73.66, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1
InChIKey: SMMLJZCTRMSMMI-GOSISDBHSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.59, ALogP 4.65, HBA 4, HBD 1, PSA 62.46, QED 0.79
Compound (SMILES): C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by competitive binding assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 437.63, ALogP 4.85, HBA 3, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(F)cccc2[nH]1
InChIKey: JHTIOEZRKRNJIB-KSSFIOAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.5, ALogP 1.47, HBA 4, HBD 4, PSA 123.4, QED 0.48
Compound (SMILES): CN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: JISVTSUBJCPLSV-PVYXKRRNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.39, ALogP -2.24, HBA 11, HBD 5, PSA 185.87, QED 0.35
Compound (SMILES): Cc1nc(NCc2ccc(O)cc2)c2c(CC(C)C)csc2n1
InChIKey: ZFYCYPFXJJYMRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.45, ALogP 4.52, HBA 5, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: BYEMZOQUDZXPFM-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.63, ALogP 6.43, HBA 6, HBD 0, PSA 57.76, QED 0.29
Compound (SMILES): Cc1ccc2nc3c(ccc4ccccc43)c(C)c2c1
InChIKey: HEFJMRLDXHSXEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 95100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 257.34, ALogP 5.16, HBA 1, HBD 0, PSA 12.89, QED 0.31
Compound (SMILES): C[C@@]12CC[C@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BKULYGKWNYMZML-REBOFDGXSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 derived [3H]preS1-peptide binding to human NTCP in HEK293 cells overexpressing NTCP preincubated for 5 mins followed by [3H]preS1 addition and measured after 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.6, ALogP 3.12, HBA 6, HBD 4, PSA 145.52, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)nc(N1CCOCC1)n2Cc1ccccc1
InChIKey: VETQKKZZEKBVDS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.48, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Oc3ccccc32)cc1
InChIKey: VIEOKDIWSWZOQL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 4.38, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YRPCDHHSQYGEDU-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1135.43
Compound (SMILES): COc1cccc(Cn2nc3cc(-c4cccc(F)c4)ccc3c2N2CCNCC2)c1
InChIKey: VKOHKLUNRUFCRC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.5, ALogP 4.31, HBA 5, HBD 1, PSA 42.32, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2ccc(C(=O)Nc3ccncc3)n2)cc1C(F)(F)F
InChIKey: ZELORTCQMSYHHR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.3, ALogP 3.41, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): CC1(N)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: ARBJGNWDHYZZEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.27, ALogP 2.44, HBA 6, HBD 2, PSA 90.17, QED 0.85
Compound (SMILES): CNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: UUYIULJWMUPBSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.33, ALogP 1.48, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): O=C(Nc1cnc(CN2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: BTHFZZGILQJRRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.33, ALogP 3.14, HBA 6, HBD 3, PSA 103.01, QED 0.37
Compound (SMILES): O=C(NCCCCCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XITLYMQUBWKORI-GIUVAWJUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 949.21, ALogP 6.31, HBA 7, HBD 5, PSA 177.25, QED 0.06
Compound (SMILES): CC(=O)SCCCCCCCOc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2
InChIKey: FKWJRRUQTLTSJR-NFBKMPQASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Binding affinity to mouse PKC-alpha assessed as inhibition constant
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.65, ALogP 3.79, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: MYSYNVJSTOMLBI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 5.42, HBA 6, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)cc1C(F)(F)F
InChIKey: RHFOSBMFYSVUSK-APPZFPTMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 280.09, ALogP 3.28, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(C)CN1CCCC12CCN(C13CC4CC(CC(C4)C1)C3)C2=O
InChIKey: BVLFRKNXWOGKJJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.52, ALogP 3.68, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIKey: YTLBMCWFPSKSTC-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 4852 nM (pChEMBL 5.309999942779541)
Descriptors: MW 407.38, ALogP 4.79, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: KRMYNVCNISSHTN-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): Clc1ncnc2cc[nH]c12
InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 163000 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 153.57, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cccc(OS(=O)(=O)F)c3)nc2n(CCC)c1=O
InChIKey: RMEHELNLDXUWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 410.43, ALogP 1.97, HBA 8, HBD 1, PSA 116.05, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C[C@@H](CO)N[C@H]2c1ccccc1
InChIKey: RZQQVMNJYYMVNU-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 2.59, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cccc2c1OC[C@H]2C[C@H](NC(=O)Cc1ccccc1C#N)B(O)O
InChIKey: INMJTQBLTOORGH-AEFFLSMTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 364.21
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIKey: KLSALARRZCZNDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.21, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): Nc1nnc(-c2ccc3ncn(Cc4ccc(C(F)(F)F)cc4)c3c2)s1
InChIKey: DJRGNCFMMXWWNW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.38, ALogP 4.2, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: ZATZMKDSRSJODQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.59, ALogP 6.28, HBA 6, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CCC(Nc5nnc(NC(=O)Cc6ccccc6)s5)CC4)s3)nn2)cc1
InChIKey: BOSXAOHRUHHZEO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 14.73 nM (pChEMBL 7.829999923706055)
Descriptors: MW 659.8, ALogP 3.87, HBA 14, HBD 3, PSA 164.97, QED 0.17
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NC(=O)C(C)(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: XSDICEFIBKSLRG-CALCHBBNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 421.55, ALogP 4.34, HBA 6, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc(C(=N)N)cc2C(=N)N)C[C@@H]1Oc1ccc(C(=N)N)cc1C(=N)N
InChIKey: CDMCTNFIWHFCPS-MHGIMSBQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 550.63, ALogP -1.48, HBA 8, HBD 14, PSA 341.74, QED 0.12
Compound (SMILES): O=C(c1cc(F)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PXAVFFKIPZTMTI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.2, ALogP 2.52, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(C)CCC3)cc1
InChIKey: MIIMAMXNWMBZCD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.36, ALogP 3.66, HBA 2, HBD 1, PSA 56.65, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: SZNJTHIJYSBYSK-VTBWFHPJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: XPWMQRABBPYMQE-QFIPXVFZSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.92, ALogP 4.23, HBA 4, HBD 3, PSA 77.45, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCc3cc(C(=O)NO)no3)no2)c1
InChIKey: HODUVHDQSKKCDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc fluorogenic peptide as substrate incubated for 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.44, ALogP 2.77, HBA 9, HBD 4, PSA 168.82, QED 0.31
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)nc1
InChIKey: JXRMYVJWPGPVDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.63, ALogP 6.39, HBA 6, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: VLMCQFYFLOLDQX-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using histone H4 (1 to 21 residues) peptide as substrate incubated for 210 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.49, ALogP 5.14, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1
InChIKey: UZPBBFNYERAEOH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 458.52, ALogP 2.12, HBA 8, HBD 1, PSA 101.72, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CHJDWFVYKHFCFC-HYLJGVCTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1853.04
Compound (SMILES): CCCCN(CCc1cn(C(=O)N(C)C)c2ccccc12)CCC1CCCCCC1
InChIKey: QDJMTTIOPFFFNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 411.63, ALogP 6.18, HBA 3, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CC1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccccc2F)CC1
InChIKey: GKHHVOGKEGPADC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.52, ALogP 3.49, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CS(=O)(=O)C2)c1ccccc1
InChIKey: RKTADXRWQOQPPL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 373.36, ALogP 1.99, HBA 5, HBD 0, PSA 72.27, QED 0.83
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4(CO)CC4)ccn3)ccc21
InChIKey: OBXXVELGHXKSST-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 592.69, ALogP 4.96, HBA 8, HBD 1, PSA 94.26, QED 0.29
Compound (SMILES): Cc1cccc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: PIKLKIOTOHWKDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.43, ALogP 3.54, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)cc3)nn2c1
InChIKey: QQYRFVVXPQXINM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 308.57, ALogP 3.81, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc2cc(-c3cccc(COc4ccc(OCC(=O)O)c(F)c4)c3)ccc2c1
InChIKey: ZWBAPSUYQIQRIZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.45, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LOHGGNVLXAIIFN-BKUUIBJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2C[C@@H](N3CCCC3)[C@@H]1C2
InChIKey: ZOMLWEGVNXSCIQ-QGTPRVQTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccnc(N4CCOCC4)c3)cc2)c1
InChIKey: PXPQVTUKVQLXBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.55, ALogP 3.29, HBA 6, HBD 2, PSA 114.2, QED 0.47
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)Cc2cnc[nH]2)c2oc3ccccc3c21
InChIKey: UKDXSLWLKSZELD-KRWDZBQOSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 400.46, ALogP 2.84, HBA 5, HBD 3, PSA 100.82, QED 0.38
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc(-c3cc4ccccc4[nH]3)[nH]c(=O)c2c1
InChIKey: JOCZIAQMXYHQML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate incubated measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 20.97 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.5, ALogP 3.89, HBA 4, HBD 3, PSA 93.88, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: OZHSZLCNRSFFOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.6, ALogP 4.37, HBA 6, HBD 1, PSA 83.58, QED 0.43
Compound (SMILES): Cc1cc(C=O)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: MPIMWWSLDGZTRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 365.44, ALogP 5.21, HBA 4, HBD 0, PSA 58.68, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1
InChIKey: IIPVCRYVHLVYPM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 431.37, ALogP 4.73, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1[N+](=O)[O-]
InChIKey: WNAREHCEAQOQEC-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.37, ALogP 3.97, HBA 6, HBD 1, PSA 111.41, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3F)cc2)S1
InChIKey: FBYDUABKHMDYLH-BHGWPJFGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.52, ALogP 5.18, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cc(F)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1nc-2c(C(=O)O)[nH]1
InChIKey: REIHBKCWOAZHGI-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 721.67, ALogP 6.88, HBA 8, HBD 4, PSA 178.17, QED 0.09
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCOCC4)ccc3c2)cc1
InChIKey: UVPUKFGJDDGPJD-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.41, ALogP 3.14, HBA 6, HBD 0, PSA 84.68, QED 0.67
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: OSBNOUVFEOGJRD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.71, ALogP 5.52, HBA 8, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)c2)cc1
InChIKey: ADACZQFMOTWXLI-PAVKKKSZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): Nc1nc2cc(-c3nc(NC4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: FGFRLHMUNXNOJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 4239 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.44, ALogP 1.69, HBA 10, HBD 2, PSA 124.45, QED 0.67
Compound (SMILES): CN1C(=O)C(Cc2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: UHRBGPCLRYHQHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 1.89, HBA 7, HBD 2, PSA 121.52, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1O)S(=O)(=O)c1ccc(F)cc1
InChIKey: WCUVIHWBGJMLCJ-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 549.06, ALogP 4.23, HBA 5, HBD 3, PSA 106.94, QED 0.33
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OCc2cccc(OCC(=O)O)c2)c(Br)c1
InChIKey: SWRVCFHYPDTXHH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 588.25, ALogP 6.79, HBA 5, HBD 1, PSA 85.97, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cc3ccccc3[nH]2)[C@@H](O)[C@H]1O
InChIKey: ROGZGCSLYJJVJK-OMNPOQOLSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.53, ALogP -0.19, HBA 11, HBD 6, PSA 201.66, QED 0.18
Compound (SMILES): COc1cc(NC(=O)[C@@H](N)Cc2c[nH]cn2)cc(OC)c1
InChIKey: SFJOCPKXJYCFLK-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 290.32, ALogP 0.94, HBA 5, HBD 3, PSA 102.26, QED 0.73