lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KJURGGZCPNMULV-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.57, ALogP 2.51, HBA 10, HBD 2, PSA 114.79, QED 0.39
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]nc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: DUQMBHQZRWIXEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.43, ALogP 2.86, HBA 8, HBD 1, PSA 121.31, QED 0.42
Compound (SMILES): O=C(O)CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: OVYIHVKAGNTCMO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to eGFP-fused human TEAD2 (217 to 447 residues) expressed in CHO-K1 cells by microscale thermophoresis analysis
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.31, ALogP 4.65, HBA 4, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: VAWLKEZXONATBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 436.52, ALogP 2.91, HBA 8, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)N3CCC(C(F)(F)F)C3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: KVSFGTLMXIXRAW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 574.64, ALogP 4.22, HBA 5, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ncccc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: CPGVCHQDBTVXFY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 511.37, ALogP 3.86, HBA 10, HBD 3, PSA 130.22, QED 0.38
Compound (SMILES): N#CC(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: IGIZYVFIPJBSBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.54, ALogP 6.39, HBA 4, HBD 1, PSA 42.3, QED 0.3
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c1nc1cc3ccccc3nc12
InChIKey: ABJGXSHLAAPWHR-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.43, ALogP 2.86, HBA 5, HBD 1, PSA 62.53, QED 0.61
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4F)n(Cc4ccco4)c(=O)c23)C1
InChIKey: HWXSBQUZSZVUJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.59, ALogP 3.87, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AGEMMGWBVNANOF-KXPJEIABSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1430.66
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(N3C[C@@H]4C[C@H]3CO4)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: XRFCKBCZQNLITF-ROUUACIJSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.61, ALogP 2.66, HBA 9, HBD 3, PSA 115.74, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CIMKJHIKCYAUFT-OTPHUNNASA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 3545.27
Compound (SMILES): Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1
InChIKey: IEFWBKPEAQZWHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.47, ALogP 6, HBA 7, HBD 1, PSA 85.59, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2nccc(NC(=O)c3cc(F)c(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: PILPBBDPCAHDSQ-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.64, ALogP 2.21, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(C4CCCC4)c3n2)cn1)NO
InChIKey: HTZWIZPQLSBJBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 3.94, HBA 8, HBD 3, PSA 109.89, QED 0.26
Compound (SMILES): O=C(NCCN1CC[C@@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: UKBANDWMPUTQLM-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.45, ALogP 2.77, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): CC1(C)CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: AGVVJOZTDKIPAA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.61, ALogP 4.13, HBA 5, HBD 1, PSA 82.61, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QKUPTLYALHHFGS-HVCNVCAESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 671.11, ALogP 4.03, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: GVVBDFYWLNHZJY-FGZHOGPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.53, ALogP 3.69, HBA 8, HBD 2, PSA 132.97, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1
InChIKey: QQKXRKKGSSNZKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.66, ALogP 4.26, HBA 11, HBD 1, PSA 121.73, QED 0.36
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccccn3)c2c1
InChIKey: KHZCLIBWOWMQRS-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.43, ALogP 2.57, HBA 4, HBD 4, PSA 98.18, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: CWGMKKYUTZBAOE-SGNDLWITSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 589.01, ALogP 4.21, HBA 5, HBD 3, PSA 117.26, QED 0.31
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LHUPUFVIXSYKRE-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cncn1C
InChIKey: PQJHIXPVNVMZIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.19, HBA 7, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: DJGHFVZZHQTZAQ-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 383.48, ALogP 3.71, HBA 7, HBD 1, PSA 81.93, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CC6)CC5)cc4)CC3)c2c1
InChIKey: MSYJNSRBXJSNHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 366.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 551.78, ALogP 6.27, HBA 5, HBD 1, PSA 66.37, QED 0.21
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC3CCOC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YPSORFIXTXMPAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 535.69, ALogP 3.56, HBA 6, HBD 1, PSA 92.08, QED 0.59
Compound (SMILES): O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VAPPIXLSHDYSCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 957.7, ALogP 4.96, HBA 15, HBD 3, PSA 170.48, QED 0.04
Compound (SMILES): CCn1cc(C(C)NC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(Cl)cc2Cl)cn1
InChIKey: NYGRVFSNUCLUOR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 553.45, ALogP 5.2, HBA 9, HBD 4, PSA 135.39, QED 0.24
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(F)c3F)nn12
InChIKey: MIQKXHVTTKTSRG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 280.26, ALogP 1.85, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CC#N)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: KNKSWKROTXOGKH-ACRUOGEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.96, ALogP 3.49, HBA 6, HBD 3, PSA 137.39, QED 0.38
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC5)nc4C4CC4)C3=O)c2)COC1
InChIKey: ZYYVQEBBIIYJQP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.6, ALogP 3.35, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CN1CCN(CCNC(=O)c2cccn3c(=O)c4ccc5ccccc5c4nc23)CC1
InChIKey: BBQUXUNDPXTIJV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 1.98, HBA 6, HBD 1, PSA 69.95, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2O)n2nc(C(F)(F)F)c(C3CCCCC3)c2[nH]1
InChIKey: BCFQRXIYSDCPGT-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.81, ALogP 5.12, HBA 4, HBD 2, PSA 70.39, QED 0.61
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)OCCO6)CC4)ccc3C2=O)C(=O)N1
InChIKey: CFTARRAQUCFVGO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.55, ALogP 2.6, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)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)CN(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O)[C@@H](C)O
InChIKey: SOBYYZBFSOTEMG-YKDMJOFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3643.92
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccccc4)C3)n2)CC1
InChIKey: GCZPPJOBDUTCTF-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.6, ALogP 2.72, HBA 8, HBD 3, PSA 105.31, QED 0.48
Compound (SMILES): Nc1ncnc2c1ccn2-c1cncc(COc2ccc3ccc(N4CCCC4)nc3c2)c1
InChIKey: XREAUDBRPOIBBY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 437.51, ALogP 4.13, HBA 8, HBD 1, PSA 94.98, QED 0.44
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(F)c(Cl)c1OC
InChIKey: NQYMRAHCPRRPFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.02, ALogP 2.41, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIKey: NBRRUCHFMMREHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 3.66, HBA 4, HBD 3, PSA 83.37, QED 0.43
Compound (SMILES): CC(C)COc1cccc(-c2n[nH]c(=O)[nH]2)n1
InChIKey: KSLBVNBZORGBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.26, ALogP 1.19, HBA 4, HBD 2, PSA 83.66, QED 0.83
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3ccccc3)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: MHQATQKNKNVRRN-IGKWTDBASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 575.63, ALogP 4.14, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4c(-c5nncn5C)cnn4C)c2)C3=O)CCO1
InChIKey: UMOITOULPQTHNQ-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.57, ALogP 4.28, HBA 8, HBD 0, PSA 81.31, QED 0.37
Compound (SMILES): CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2ccc(C(C)(C)C)cc2)C1
InChIKey: KNSZJHBFARHUSA-GEZKHSGTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HeLa cells using [glycerol-1, 3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 370.49, ALogP 3.58, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1F)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: GLWMVURHQCZIJE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.58, ALogP 3.96, HBA 5, HBD 2, PSA 87.46, QED 0.57
Compound (SMILES): Cc1nc(C)c(C(=O)Oc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: QLNSALOGDCSUGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1326.8 nM (pChEMBL 5.880000114440918)
Descriptors: MW 321.36, ALogP 1.27, HBA 6, HBD 1, PSA 112.24, QED 0.67
Compound (SMILES): O=C(NC1c2ccccc2-c2ccc(C(F)(F)F)cc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: YGFPMKHFZQHZKO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.33, ALogP 4.91, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: ZFYOFKFWUXVNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 640.74, ALogP 2.51, HBA 9, HBD 3, PSA 165.02, QED 0.16
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CCN(C(=O)C4CC4)CC3)ncnc12
InChIKey: XBWQNYACTFSOFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.49, ALogP 3.97, HBA 5, HBD 0, PSA 58.98, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LYYRCFQLSIHZSG-PSTGCABASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.41, ALogP 2.71, HBA 3, HBD 4, PSA 108.21, QED 0.48
Compound (SMILES): Cc1cc(Cn2ncn(-c3cccc(C(F)(F)F)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PVNULZXOFJDBNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JUVJKBVILLACPS-BIPCEHGGSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3COC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: RBQIDGPFOILBIN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.63, ALogP 3.62, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2
InChIKey: IPHKQIFYQWJQAB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.27, ALogP 4.67, HBA 3, HBD 1, PSA 62.55, QED 0.63
Compound (SMILES): O=C(Cc1cc[nH]n1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BFBSBANJVSVOKR-ZVSWXMMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Nc1cc(-c2ccc3ncoc3c2)cc(N)n1
InChIKey: QZFGOGKEYOHZKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 226.24, ALogP 2.05, HBA 5, HBD 2, PSA 90.96, QED 0.66
Compound (SMILES): COCCOC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(OC(F)F)c1
InChIKey: GFAFZNPNOYUZLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.58, ALogP 2.61, HBA 8, HBD 0, PSA 103.84, QED 0.32
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2)CC1
InChIKey: DDFABQIJAKJEJH-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 incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.69, ALogP 1.91, HBA 12, HBD 1, PSA 124.97, QED 0.44
Compound (SMILES): C=CCOc1ccc2oc(C(=O)NCc3ccc(C(=O)NNCCC)cc3)cc2c1
InChIKey: ZYEPQTDJQNZDPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 3.57, HBA 5, HBD 3, PSA 92.6, QED 0.27
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ncc(OCCF)nc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: FLQJNXIYQVZXEY-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.41, ALogP 2.12, HBA 9, HBD 3, PSA 150.63, QED 0.52
Compound (SMILES): NC(=O)Cc1csc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)n1
InChIKey: VZHVSEDOLLOPGI-WAAGHKOSSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.91, ALogP 1.92, HBA 9, HBD 3, PSA 154.7, QED 0.52
Compound (SMILES): COc1cc([C@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIKey: MMBADSOVDPRXNV-LGVFNWMJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 456.5, ALogP 3.23, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): CCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1
InChIKey: VVZNRJGOKBDRJJ-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.62, ALogP 6.02, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(C(=O)NCCCCN)cc1
InChIKey: PPTAIWVAMWAIIS-TVPBGLRTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 635.5, ALogP -1.36, HBA 13, HBD 7, PSA 257.39, QED 0.07
Compound (SMILES): CN1CC2CCC1CN2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: MLMPVFGZXQIHNM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 552.6, ALogP 3.79, HBA 7, HBD 0, PSA 66.73, QED 0.48
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C(C)(C)C(F)(F)F)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: WUMVQCJQCVTUFA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.66, ALogP 5.01, HBA 7, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cnn(CCO)c3)cc12
InChIKey: BUQIYJXZVAOOGF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.31, ALogP 0.24, HBA 6, HBD 3, PSA 109.82, QED 0.64
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NGMZKFQCQZRIHA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.61, ALogP 5.02, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): Cl.O=C(CCc1ccsc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQLKDHJJZTXVCJ-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: LTBGQYCRSMKZFE-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.51, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): N#C[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C2CC2)C3)C1
InChIKey: JYPUPZWANCHOCX-PIGZYNQJSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.42, ALogP 3, HBA 5, HBD 1, PSA 94.26, QED 0.74
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: DWWWTAMWZKMEOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.58, ALogP 3.44, HBA 6, HBD 0, PSA 58.14, QED 0.53
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(=O)c1=O
InChIKey: QJMZGMQNXMWHQG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 435.44, ALogP 2.6, HBA 7, HBD 2, PSA 124.89, QED 0.36
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2)NC1=O
InChIKey: CZDYVBWOHCQUGO-KPSXYWIKSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.42, HBA 6, HBD 4, PSA 117.27, QED 0.53
Compound (SMILES): Cc1cc2c(N)ncnc2n1[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: GQDDFJJWCOHIKJ-SKRQURTPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2csc3ccccc23)CN1CCCc1noc2cc(F)ccc12
InChIKey: HDJYJCCQWSDIIV-RDJZCZTQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2)NC1=O
InChIKey: FOEHDMQTILPVSW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 526.6, ALogP 5.46, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NUBNKQXLHVBDSB-DVRVPOOOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 591.7, ALogP 5.18, HBA 5, HBD 1, PSA 82.85, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)CC3)cc2F)N1CC(C)(C)F
InChIKey: DTGJEGJYSAEHKZ-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.58, ALogP 5.83, HBA 3, HBD 2, PSA 59.57, QED 0.46
Compound (SMILES): Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@@H](O)C(F)(F)F
InChIKey: HMTZYEHOLZSQKH-RXMQYKEDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.08, ALogP 2.1, HBA 4, HBD 3, PSA 88.24, QED 0.54
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCC2)C1
InChIKey: GKACINHWXHNIGE-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.64, ALogP 4.79, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(F)cc3)nn12
InChIKey: CFBHSXMSXUCFFJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 262.27, ALogP 1.71, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2c1ccc(C(=O)NO)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WCMRWJOERMNVPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 504.9, ALogP 6.21, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): O=C(CCc1cn[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEWWWDPCRSZRSV-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)cc1)NO
InChIKey: YMXMWIGWFRKZLN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.55, ALogP 5.61, HBA 5, HBD 4, PSA 115.92, QED 0.12
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: FRODMJXAOPBPTI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.46, ALogP 3.26, HBA 7, HBD 3, PSA 108.62, QED 0.14
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: NCGVSVVLKIHANQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 677.83, ALogP 6.02, HBA 7, HBD 3, PSA 129.73, QED 0.12
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4COCCO4)cc32)OC1
InChIKey: TUICWOOCJAYCCE-BEUBQONESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.54, ALogP 3.73, HBA 7, HBD 1, PSA 82.15, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3ccccc3O)c2)cc1
InChIKey: YYAZQUMKVCGPBV-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: JLBXNZWWWRBRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.51, ALogP 3.38, HBA 9, HBD 2, PSA 120.26, QED 0.28