lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: DBHAIPXBAXXJAF-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.6, ALogP 3.84, HBA 8, HBD 1, PSA 123.86, QED 0.3
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(Cl)cc1
InChIKey: HWRUZZBDAGYGFX-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.87, ALogP 2.88, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CC(C)(C)COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RTRFGHCJJJKLNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.44, ALogP 3.5, HBA 5, HBD 2, PSA 93.21, QED 0.81
Compound (SMILES): COc1ccc(-c2nnn[nH]2)c(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIKey: ZPJHVDJXEKEZSE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.9, ALogP 4, HBA 6, HBD 2, PSA 109.86, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1O
InChIKey: OBQMKSKMRIIKKJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.22, ALogP 3.26, HBA 5, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(N2CCCC2)n1
InChIKey: QJZSBJRVAIZDFO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.56, ALogP 3.65, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCCN2CCCCC2)c1
InChIKey: YWMYJKGUXIFHMZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 130.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 673.86, ALogP 5.17, HBA 10, HBD 2, PSA 137.07, QED 0.11
Compound (SMILES): CC(=O)Nc1cc2c(cc1NC(C)=O)S(=O)(=O)c1ccccc1C2
InChIKey: XYUGWKZSMKZCQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.39, ALogP 2.34, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: XGNWCJAZTBIOLY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.57, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.42
Compound (SMILES): O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(F)c(Br)cc1F
InChIKey: AMTZPKVOGGMRFE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using steroid as substrate incubated for 20 to 30 mins by microplate fluorimeter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.76, ALogP 5.37, HBA 5, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccccc3)s2)N1
InChIKey: DRONOBDAPPBVEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 276.35, ALogP 2.06, HBA 6, HBD 1, PSA 67.24, QED 0.91
Compound (SMILES): COc1ccc(-c2cc3cc4c(=O)c(C=O)coc4cc3o2)cc1
InChIKey: XAYKMQRPZRNJNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 (unknown origin)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.3, ALogP 4.03, HBA 5, HBD 0, PSA 69.65, QED 0.53
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCNCCN1CCCCC1
InChIKey: MUBGJTATFKEPCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.56, ALogP 4.75, HBA 4, HBD 1, PSA 18.51, QED 0.71
Compound (SMILES): CCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIKey: XCRNVUKNQCFNPU-MUUNZHRXSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 487.6, ALogP 5.28, HBA 7, HBD 1, PSA 85.41, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@]2(CO)C[C@H]12
InChIKey: GJDYOCPKYJVOMS-MOEZTCPLSA-N
Target: Sodium/nucleoside cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00337
Assay: Inhibition of human CNT1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 261.29, ALogP -0.29, HBA 7, HBD 3, PSA 110.08, QED 0.69
Compound (SMILES): CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: WAKXUFGSJOPLIW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 13821 nM (pChEMBL 4.860000133514404)
Descriptors: MW 399.47, ALogP 4.09, HBA 4, HBD 2, PSA 94.91, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIKey: FQBVZMWMBWEWRW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.45, ALogP 2.35, HBA 5, HBD 0, PSA 52.57, QED 0.85
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cccc(Cl)c2)CCC1(O)c1cccc(O)c1
InChIKey: OUHGHFXEMHKVJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.92, ALogP 2.89, HBA 4, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: NVCWSXPZKPUAAY-NSBLWWESSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 764.83, ALogP 0.43, HBA 16, HBD 6, PSA 246.5, QED 0.06
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCCc2nnc(s2)N1
InChIKey: DAOJBGHBXLWHHD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 608.75, ALogP 4.5, HBA 11, HBD 2, PSA 137.45, QED 0.3
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: ZGTMISMOKADGOH-CCQJSQPVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5675.45 nM (pChEMBL 5.25)
Descriptors: MW 564.69, ALogP 8.35, HBA 4, HBD 0, PSA 41.9, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCN2CCCC2)[C@@H](O)[C@H]1O
InChIKey: JMNRGOYZLMWBLZ-MOROJQBDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.46, ALogP -0.98, HBA 10, HBD 4, PSA 151.65, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)c(Cl)c2)c1OC
InChIKey: ADPYKSLQPAASEF-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 592.06, ALogP 4.36, HBA 8, HBD 4, PSA 154.65, QED 0.29
Compound (SMILES): C/C(=N\OCc1cc(C)cc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(F)c1
InChIKey: AWDLTDAOKRAFHA-IZYHBKOJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1343.7 nM (pChEMBL 5.869999885559082)
Descriptors: MW 598.55, ALogP 7.78, HBA 7, HBD 1, PSA 103.38, QED 0.11
Compound (SMILES): C#CCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: FLUDDWGSVPESJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 474.98, ALogP 6.88, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCC3O)cc1
InChIKey: CLYIHLLXPFGFGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.66, ALogP 4.89, HBA 5, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LOPJDMVSVNOUCP-WIFUEDSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.5, ALogP 4.92, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccc(Cl)cc4)CC3)nc12
InChIKey: PCVDUPUJMYYICJ-AAGWESIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.89, ALogP 5.44, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43CCl)[C@@H]1CCC2=O
InChIKey: IOBKEHUMLXHWMT-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 760.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 318.84, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: ZQVFJCPIKCGHNF-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 602.09, ALogP 5.72, HBA 9, HBD 1, PSA 107.93, QED 0.23
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cn1
InChIKey: ZJQOXPNCXYRGDQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.46, ALogP 1.46, HBA 5, HBD 2, PSA 116.67, QED 0.75
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCC(C)(C)CO)OC(=O)CCCCCCCCCCC
InChIKey: CBBYERHFHVJWRB-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 673.06, ALogP 8.26, HBA 8, HBD 3, PSA 127.95, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)c1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: UKLGGPNTJGESOS-MRMDFWARSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 663.02, ALogP 9.22, HBA 7, HBD 2, PSA 107.72, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: NZEYYADZUXIXIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.91, ALogP 4.05, HBA 5, HBD 2, PSA 95.99, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OUWQFNHQQZCXTJ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2sc(N)nc21
InChIKey: LFYRVFYPGPJUTN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.44, ALogP -1.12, HBA 11, HBD 1, PSA 132.24, QED 0.58
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: PSOALEIIKIAZMH-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.41, ALogP 2.08, HBA 5, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(C6CCOCC6)c5c4)[nH]n3)cc2)CC1
InChIKey: CQFGYPLPBBXUMQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.62, ALogP 4.54, HBA 7, HBD 3, PSA 100.1, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCN(c2ccc(-c3ccccc3C(=O)O)cc2)C1=O
InChIKey: BAZAVTMVHBXIDH-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.47, ALogP 5.39, HBA 3, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): CN1CCN(C(=O)C2C(C(=O)O)[C@@H]3CC[C@@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-SAAXCQNUSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibition of human PP2AC using [3H]-phosphohistone as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIKey: ZKFAYVVTTIQICE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.92, ALogP 6.08, HBA 5, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): CCc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2noc(N(C)CCO)n2)cc1
InChIKey: FOHVMSHJUCAWEX-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 443.94, ALogP 3.82, HBA 6, HBD 3, PSA 103.52, QED 0.46
Compound (SMILES): C[C@@H](C(=O)O)N(C/C=C/c1cccc2ccccc12)C/C=C/c1cccc2ccccc12
InChIKey: YOHSMGAVJHNCMV-MPHNEHSDSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibition of nSMase in human U-937 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.54, ALogP 6.49, HBA 2, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): COc1ccccc1Oc1ccc(NS(C)(=O)=O)cc1-c1ccc2[nH]c(=O)c(C)nc2c1
InChIKey: KZKBFHJRXBUNOS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.5, ALogP 4.07, HBA 6, HBD 2, PSA 110.38, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3c[nH]c4ccccc34)cn2)cc1
InChIKey: FBYDJZXWEGXWIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full length GST tagged mouse wild type B-Raf preincubated for 1 hr and measured after 25 mins in presence of ATP
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.36, ALogP 3.91, HBA 3, HBD 2, PSA 62.71, QED 0.6
Compound (SMILES): COC1CC(C2OC3CC(CCC4CC(O)CC(O)C4)CCC3OC2CO)CC(OC)C1O
InChIKey: RFYNCQDEEMNSRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.62, ALogP 1.4, HBA 8, HBD 4, PSA 117.84, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(CCCc2ccccc2C)N3)CC1
InChIKey: JJHHYYVUXHLZAE-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 498.63, ALogP 4.72, HBA 5, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CC3)cc2N2CCC3(CC2)CC3)n1
InChIKey: FRVYTLZYUXJPBI-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 Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 527.69, ALogP 3.73, HBA 7, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): COc1ccc(Cn2nc(-c3ccc(/C=N/NC(=N)N)cc3)cc2-c2ccc(/C=N/NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZTRZCOVUZKXXSU-KTMKIAGUSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.59, ALogP 2.91, HBA 7, HBD 6, PSA 175.57, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CKBSFTZJAYRRQQ-USSPWNEHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 4734.29
Compound (SMILES): CCO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: NATUBYXMOPIFAK-MAPXSJPWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 73960.53 nM (pChEMBL 4.130000114440918)
Descriptors: MW 314.43, ALogP 4.35, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCNC(=O)CCCCCNC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CS)c2ccccc21
InChIKey: NOVIPGAKWXDEFW-XJXVQSSDSA-O
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant PSMA
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1304.6
Compound (SMILES): CCOc1cccc(-c2cccc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: BZDXJXBXLBNYSG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.49, ALogP 4.83, HBA 4, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GTVAUHXUMYENSK-MJSOWUPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 705.8, ALogP 6.15, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cc(Cl)ccc2Cl)s1
InChIKey: IHDXAZBXZMRYPY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.38, ALogP 4.8, HBA 8, HBD 1, PSA 80.66, QED 0.45
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCOCC2)cc1F
InChIKey: QBBOBHHQEXVYSN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing beta1 subunit by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.81, ALogP 1.97, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): O=c1c2nccnc2nc(-c2ccc(F)cc2)n1CCc1ccc(Cl)cc1
InChIKey: UMGFAQOBZJPMIO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 380.81, ALogP 3.89, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIKey: RRLZMTSNWJVIEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.64, ALogP 4.89, HBA 9, HBD 1, PSA 113.44, QED 0.4
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c4c(cc(OS(=O)(=O)O)c3cc12)[C@@]12CCC[C@@]3(C)c5cc6c(OS(=O)(=O)O)ccc(O)c6cc5C(=O)[C@@](O)(OC1)[C@@]23O4
InChIKey: UBMPVNMFDRRACJ-DBOBXRJPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 816.82, ALogP 5.27, HBA 13, HBD 4, PSA 233.4, QED 0.17
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIKey: REWSBQAKQNWBKS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 471.45, ALogP 5.83, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cccnc1
InChIKey: MUJMSBSNYVBODY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 276.3, ALogP 2.09, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(CN)cc3)nc2)CC1
InChIKey: XKJRQOCKMSRCOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.53, ALogP 2.13, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCCC[C@H](CS[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JEEGMBRJZAFBEV-OKRGBQMJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 4445 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2386.27
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)cc1
InChIKey: BSVVSZOFHILKQG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 327.26, ALogP 2.18, HBA 4, HBD 3, PSA 87.24, QED 0.79
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: PWANAKRSKQRVSS-WRQNOASSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.5
Compound (SMILES): CC/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: DAHRROAFPCZRKD-SQMRXINWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.36, ALogP 4.89, HBA 3, HBD 0, PSA 38.66, QED 0.33
Compound (SMILES): C=CC(=O)N1CC[C@H](c2nc(-c3cc4cc(Br)cc(OC)c4s3)c3c(N)nccn23)C1
InChIKey: ZYBQELLBNQSEEB-LBPRGKRZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 498.41, ALogP 4.47, HBA 7, HBD 1, PSA 85.75, QED 0.42
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2ccccc21
InChIKey: ZWEIKRQKZQBEQP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 296.3, ALogP 2.93, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c(-c2ccncc2)c1
InChIKey: WVTLCXCEJHQFNU-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.5, ALogP 4.27, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCC(N(C)C)CC2)cc1
InChIKey: UXAHLYRNZDNLHI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.75, ALogP 4.45, HBA 8, HBD 2, PSA 96.61, QED 0.26
Compound (SMILES): Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: GBAXCPGBQNNUHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.92, ALogP 4.48, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CIYDWUJZZVUIJH-LBURKSJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 554.63, ALogP -1.68, HBA 9, HBD 5, PSA 223.58, QED 0.14
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
InChIKey: YBIRSGSQXIUNKC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 537.96, ALogP 1.73, HBA 10, HBD 3, PSA 157.6, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: GULVHNBTUFJZLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.49, ALogP 4.34, HBA 6, HBD 3, PSA 72.11, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC1=O
InChIKey: ZTIKUNZNELSFPA-KMULWDGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1067.31
Compound (SMILES): Cn1cc(Nc2nc(N[C@@H]3CCOC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: XDLRXEWNXABQCD-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.39, ALogP 1.77, HBA 9, HBD 2, PSA 113.57, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCN(C)Cc1ccc(O)cc1
InChIKey: XZNWUWXGFNBZLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 65210 nM (pChEMBL 4.190000057220459)
Descriptors: MW 366.46, ALogP 4.08, HBA 5, HBD 1, PSA 54.7, QED 0.46
Compound (SMILES): COc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIKey: PBSDLWUPWJZXSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 410.27, ALogP 4.88, HBA 4, HBD 1, PSA 55.49, QED 0.52
Compound (SMILES): [2H]C1([2H])CC[C@]2(C([2H])([2H])Oc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@H](F)CN12
InChIKey: SCLLZBIBSFTLIN-UTYCNVACSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCNC(=O)C(C)(C)S
InChIKey: VHNISSUREJJHQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.49, ALogP 4, HBA 4, HBD 2, PSA 55.13, QED 0.47
Compound (SMILES): C#CCOc1ccc(C(=O)c2cccc(Cn3ccnc3)c2)cc1
InChIKey: YGOVBVSWKWWWAJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.36, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccccc4[N+](=O)[O-])cc3)sc2c1
InChIKey: ONDNGZZGPUSYHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.52, ALogP 5.12, HBA 6, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCC(F)(F)F)ccn1
InChIKey: NGSGOYFKVYMHAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 382.34, ALogP 3.26, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): CC(C)n1nc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2ccccc21.O=C(O)C(=O)O
InChIKey: CXCUAXXCKFHCAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.51, ALogP 2.7, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: RKSTYGKMEATZKN-QOJCGITLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 660.83, ALogP 3.07, HBA 9, HBD 3, PSA 146.74, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1
InChIKey: KYYUXUQATQOBES-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.24, ALogP 4.29, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3Cc2c[nH]cn2)cc1Cl
InChIKey: FFXJQRIGPNSNJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.8, ALogP 3.61, HBA 6, HBD 2, PSA 80.65, QED 0.57
Compound (SMILES): CCOP(=O)(OCC)C(C)NC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: CYDZPNMLONIHFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 520.55, ALogP 3.84, HBA 8, HBD 2, PSA 142.61, QED 0.39
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43CCl)[C@@H]1CCC2=O
InChIKey: FSPDPHHVKLRJOQ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1330.45 nM (pChEMBL 5.880000114440918)
Descriptors: MW 316.83, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN(C)C
InChIKey: HFPDLDLMCGOPQT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.67, ALogP 3.21, HBA 8, HBD 2, PSA 113.68, QED 0.28
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)c1
InChIKey: NUKMGSNMXXRHGP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 3.14, HBA 6, HBD 1, PSA 79.84, QED 0.53
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cccnc3)cc12)c1ccccc1
InChIKey: IWELHDSHFPVSNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.35, ALogP 3.88, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YPQKDWRLEJFKCZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 284.31, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.91
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2F)c1-c1cccc(F)c1
InChIKey: JJQTYWFBOWEIBQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCN(CC)CCON=C1/C(=C/c2cc(OC)c(OC)c(OC)c2Br)CN(C)C/C1=C\c1cc(OC)c(OC)c(OC)c1Br
InChIKey: SCYXBDMLYJTAFD-HOFJZWJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 741.52, ALogP 6.39, HBA 10, HBD 0, PSA 83.45, QED 0.16
Compound (SMILES): C/C=C(\C)C(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: LEUWQAPJQXRVKO-LHHJGKSTSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.54, ALogP 3.86, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1
InChIKey: QRHAQVXPRQBAPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.36, ALogP 2.54, HBA 6, HBD 2, PSA 87.45, QED 0.72
Compound (SMILES): O=S(=O)([O-])CCCc1cc(C(CCS(=O)(=O)[O-])c2cc(C(CCS(=O)(=O)[O-])c3cc(C(CCS(=O)(=O)[O-])c4ccc(O)cc4O)c(O)cc3O)c(O)cc2O)c(O)cc1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: KGDOPKQEDPEDEJ-UHFFFAOYSA-J
Target: Alpha-crystallin A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02489
Assay: Inhibition of alphaA (66 to 80 residues) crystallin peptide aggregation incubated for 7 days by fluorescence aggregation assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 922.98, ALogP 3.38, HBA 16, HBD 12, PSA 379.32, QED 0.06
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1O2
InChIKey: DHXANQGCRAVCSQ-PJQZNRQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin)
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78