lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3cn[nH]c23)cc(OC)c1OC
InChIKey: BKEVNHGVRXQWRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 325.33, ALogP 2.6, HBA 7, HBD 2, PSA 105.08, QED 0.74
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: ODXLOWHHBMQSMU-VDNDLQMASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.94, ALogP 2.11, HBA 6, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R H251 6.52A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 145.19 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1144.12
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CCCCCNC(=O)/N=C(/N)NCCCc1nnc(C)s1.O=C(O)C(F)(F)F
InChIKey: MKSDFMBRUJQIOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.44, ALogP 1.58, HBA 4, HBD 3, PSA 105.29, QED 0.38
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: KBGCWMXCIHNWOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs in presence of 1 mM ATP by microfluidic chip based electrophoresis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.1, ALogP 3.12, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: NWOAWPYSTZJWRK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorescent as substrate measured for 30 mins by fluorescence based microtiter plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.38, ALogP 2.51, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CS/C(C(=O)O)=C(/C(N)=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PNUQGRIALHGKEH-DYYKIGPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 2168.47
Compound (SMILES): O=C(NO)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: ZBKIYZUDBOQUME-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using acetyl-Lys(trifluoroacetyl)-AMC fluorogenic substrate by microtiter plate reader assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.34, ALogP 2.23, HBA 5, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
InChIKey: QTTBCYFVRARNAY-DYVFJYSZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 (Leu17 to Cys470 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as reduction in PGE2-mediated cAMP accumulation preincubated for 30 mins followed by PEG2 addition by GloSensor cAMP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: CVEIEBFUSJRUSP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of human full length recombinant his-tagged PRMT8 (61 to 394 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QOIMBUAYNDJPGJ-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.46, ALogP 0.85, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEUIALJQMNBZOT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 0.78, HBA 5, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6His-tagged TNKS2 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKBVKOURJLIITC-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
InChIKey: OJABORXYWINGBT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCC3)ccc12
InChIKey: MWPKIJXVHHDLCZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6His-tagged TNKS2 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.4, HBA 3, HBD 2, PSA 74.95, QED 0.86
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: MJTYFRXZEQXMIA-FKIZINRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.84, ALogP 3.62, HBA 7, HBD 1, PSA 81.65, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTDGLSRULFVAFC-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498.54, ALogP 1, HBA 11, HBD 4, PSA 152.88, QED 0.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC(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: IXQMIHWLSWEYPU-SIXPOYHZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1135.43
Compound (SMILES): CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: QJSDPLBJLHJTJP-FQEVSTJZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type partial length human TRKA (G475 to G790 residues) expressed in mammalian expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: ODXLOWHHBMQSMU-VDNDLQMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 0.01 to 30 uM using diclofenac as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.94, ALogP 2.11, HBA 6, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor in human Jurkat cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R S267 7.32A mutant (unknown origin) in by saturation NanoBRET binding assay
Measurement: Kd = 70.99 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1144.12
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CCCCCNC(=O)/N=C(/N)NCCCc1nnc(C)s1.O=C(O)C(F)(F)F
InChIKey: MKSDFMBRUJQIOF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 1.58, HBA 4, HBD 3, PSA 105.29, QED 0.38
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: KBGCWMXCIHNWOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His6-tagged recombinant human MSK1 (2 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by caliper method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.1, ALogP 3.12, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: NWOAWPYSTZJWRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorescent as substrate measured for 10 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 46534 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.38, ALogP 2.51, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CS/C(C(=O)O)=C(/C(N)=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PNUQGRIALHGKEH-DYYKIGPLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 2168.47
Compound (SMILES): O=C(NO)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: ZBKIYZUDBOQUME-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using acetyl-Lys(trifluoroacetyl)-AMC fluorogenic substrate by microtiter plate reader assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 300.34, ALogP 2.23, HBA 5, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
InChIKey: QTTBCYFVRARNAY-DYVFJYSZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (Leu20 to Cys471 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in CHO cells coexpressing tTA-dependent luciferase reporter and beta arrestin 2-TEV assessed as reduction in beta-arrestin recruitment preincubated for 30 mins followed by PEG2 addition and measured after 12 hrs by Tango assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 603.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEUIALJQMNBZOT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.39, ALogP 0.78, HBA 5, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
InChIKey: OJABORXYWINGBT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTDGLSRULFVAFC-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.54, ALogP 1, HBA 11, HBD 4, PSA 152.88, QED 0.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC(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: IXQMIHWLSWEYPU-SIXPOYHZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1135.43
Compound (SMILES): CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: QJSDPLBJLHJTJP-FQEVSTJZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type partial length human KIT (I571 to D952 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: ODXLOWHHBMQSMU-VDNDLQMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 440.94, ALogP 2.11, HBA 6, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki ~ 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1144.12
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CCCCCNC(=O)/N=C(/N)NCCCc1nnc(C)s1.O=C(O)C(F)(F)F
InChIKey: MKSDFMBRUJQIOF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.44, ALogP 1.58, HBA 4, HBD 3, PSA 105.29, QED 0.38
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: ZBKIYZUDBOQUME-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using acetyl-Lys(trifluoroacetyl)-AMC fluorogenic substrate by microtiter plate reader assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 300.34, ALogP 2.23, HBA 5, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant C-terminal 10-His tagged MMP-14 ( Ala21 to Gly284 residues) using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues) expressed in baculovirus assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 1 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as reduction in PGE2-mediated cAMP accumulation preincubated for 30 mins followed by PEG2 addition by Schild plot based GloSensor cAMP assay
Measurement: Kd = 6.714 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEKcells by FMP assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of human PARP3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: QJSDPLBJLHJTJP-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type partial length human PDGFRbeta (V582 to Y1009 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: KBGCWMXCIHNWOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 5 uM by ADP-Glo kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.1, ALogP 3.12, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): C=CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
InChIKey: GMHADLQIMIZPBW-GRCUPEKFSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.45, ALogP 2.37, HBA 10, HBD 2, PSA 141.12, QED 0.39
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LLUGGRUCAIEBDR-HWWYHQDPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1168.45
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)[C@H](OC(=O)/C=C\C(=O)O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JNVOWJYFCIRNSM-HWRXTMKZSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.49, ALogP 1.41, HBA 12, HBD 3, PSA 212.56, QED 0.18
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cc(Cl)cc(Cl)c3)ccc2n1
InChIKey: SPHHBYRAVLRTRF-QDUSTFBWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.34, ALogP 6.51, HBA 3, HBD 1, PSA 37.81, QED 0.55