lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(Cl)c2[nH]c1=O
InChIKey: WNPUVOJMNZOGSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.93, ALogP 2.35, HBA 6, HBD 2, PSA 94.22, QED 0.57
Compound (SMILES): Cn1nccc1-c1cc(-c2nnc[nH]2)c2c(C(F)F)nn(-c3ccccc3)c2n1
InChIKey: JXIPFBFPQIFEIH-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.37, ALogP 3.54, HBA 7, HBD 1, PSA 90.1, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Br)cc(Br)c3)no2)cc1O
InChIKey: ISPHKKCVACPHLR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 5846 nM (pChEMBL 5.230000019073486)
Descriptors: MW 497.1, ALogP 3.45, HBA 6, HBD 3, PSA 125.55, QED 0.49
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(Cl)cc3)cc2c2c1COC2
InChIKey: AKIDXVRAUWCVII-HXUWFJFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 409.87, ALogP 3.71, HBA 5, HBD 1, PSA 77.68, QED 0.7
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@@H]3CNCCN43)C2=O)C(=O)N1
InChIKey: PWSKIUZMQNAFLN-HZMBPMFUSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of GST-tagged wild-type human CRBN incubated for about 3 hrs by HTRF assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.38, ALogP -0.38, HBA 6, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)C2CCCC2)n1
InChIKey: WQHSJQGNFMZVGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): CCCC(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@](C(=O)O)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C
InChIKey: REMUSKDIWICECL-QYEIZZHZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.77, ALogP 6.51, HBA 5, HBD 2, PSA 100.9, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(OCCF)cc3)cc2o1
InChIKey: NLJXCFJCQLRYGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.31, ALogP 3.72, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1Oc1ccccc1
InChIKey: BWDGFPTXUGOKAL-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.35, ALogP 3.44, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](COC)c1ccc(Cl)cc1
InChIKey: VFROGHKEHIFKTH-QIJUGHKUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.93, ALogP 4.51, HBA 4, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): COc1cc(-c2ncc(F)c(N3CCC[C@H]3C(=O)Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: YMFSPJMLZITDQF-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.58, ALogP 4.35, HBA 9, HBD 2, PSA 124.72, QED 0.36
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3sncc3C)nc(N)c2cn1
InChIKey: RSWZKYRGQJMXAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 351.44, ALogP 3.43, HBA 8, HBD 2, PSA 94.54, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: MBJUGKLBTPBABM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 18980 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.11
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(F)ccc(Br)c2s1)C(=O)O
InChIKey: UMRDECOACNSDTG-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.19, ALogP 1.94, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCC4C3)nc2OCC(F)(F)F)c1
InChIKey: QCRVFLIWHCQLAS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 463.5, ALogP 4.51, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)cn1
InChIKey: YXWGDYZTUDJXLS-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.53, ALogP 1.45, HBA 8, HBD 4, PSA 160.68, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: DMFYZVIBZNRBJW-XXDZEQKJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2253.49
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](CCB(O)O)C1
InChIKey: SMLPIZSADMHXPG-SVRRBLITSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 201.03
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Br
InChIKey: IBULGXSCMGKCJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.24, ALogP 3.83, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C2CSc3c(F)c(F)c(c(F)c3F)-c3c(F)c(F)c(c(F)c3F)SC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: VFBGCVAPFYCKRT-NFUDOPTLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1916.99
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: NDWPYQPCJIYJGR-MDZDMXLPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 419.24, ALogP 5.81, HBA 4, HBD 3, PSA 77.76, QED 0.28
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(F)(F)C(C)(C)C3)n(C)nc2c1=O
InChIKey: KQULYAGMMQHIIJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.47, ALogP 3.5, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: UAQOLUSDDAJTFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 305.34, ALogP 3.45, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c2c(N)noc2n1
InChIKey: MALAHKAOXXLTEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.4, ALogP 4.3, HBA 6, HBD 3, PSA 129.86, QED 0.48
Compound (SMILES): Cc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)nc3c2Cl)cn1
InChIKey: UYNUOVNNVICHOS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 365.82, ALogP 4.37, HBA 5, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: BWYQBZQFUHZNPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.47, ALogP 3.24, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cn(-c3cc(-c4ccn[nH]4)ccc3OC)nn2)cc1
InChIKey: AICFQDNZYJXXJE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.46, ALogP 2.48, HBA 8, HBD 2, PSA 124.02, QED 0.47
Compound (SMILES): CS1(=O)=N[Se]c2ccc(Cl)cc21
InChIKey: AQWKDLYYCGACKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.61
Compound (SMILES): Cc1cc(C(=O)NCc2ncsc2C)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIKey: ANTQAPRBVSZNNO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.65, ALogP 5.13, HBA 7, HBD 2, PSA 101.8, QED 0.31
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: RSFVNAPMBOSQRU-GASCZTMLSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.88, ALogP 3.17, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: JEUBNQANNZKQJR-ZRVCTPTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin) using Arg-Glu(EDANS)-lle-His-Pro-Phe-His-Leu-Val-lle-His-Thr-Lys(dabcyl)-Arg as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 930.2, ALogP 4.75, HBA 10, HBD 7, PSA 236.84, QED 0.07
Compound (SMILES): Cc1ncc2c(C(N)=O)c(N)n(-c3c(C)c(O)cc(F)c3C)c2n1
InChIKey: RUZKLCUCBKJKQG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 329.34, ALogP 1.87, HBA 6, HBD 3, PSA 120.05, QED 0.66
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccn4)CC3)C2)cc1
InChIKey: CHRXGGGAWQJTGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: WNFUOUMYNUFZIX-QFIPXVFZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.65, ALogP 4.94, HBA 7, HBD 3, PSA 110, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(CCc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: RDQVCIUDUBXUFE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 396.86, ALogP 2.27, HBA 7, HBD 0, PSA 106.3, QED 0.42
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2c(n1)N(Cc1ccccc1)C(=O)CO2
InChIKey: GDUXDLYIRGINQN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.41, ALogP 3.63, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): Cn1cc(Oc2cc(C(=O)Nc3ccc(F)cn3)ncc2C(F)(F)F)cn1
InChIKey: MCHHSXNWZDSCQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.29, ALogP 3.41, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1F
InChIKey: VHNVKEOPUMPMJT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cc(Cl)ccn2)[nH]c1=O
InChIKey: HXMRNPMDGIMWMD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.3, ALogP 4.36, HBA 6, HBD 1, PSA 82.43, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cnc3nnc(COc4ccnc5ccccc45)n3n2)c1
InChIKey: PPCYVPJROMHCHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 399.37, ALogP 3.22, HBA 9, HBD 0, PSA 121.23, QED 0.33
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): O=c1nc2n(CCO)c3ccccc3nc-2c(=O)n1-c1ccccc1
InChIKey: OFPVSPQGQVRDRP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 334.34, ALogP 1.04, HBA 7, HBD 1, PSA 90.01, QED 0.57
Compound (SMILES): COc1cn(Cc2cn(-c3cccnc3C)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: LPARDCWMRNLSRX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.36, ALogP 3.74, HBA 10, HBD 0, PSA 105.54, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCCC1CCCCCCC1
InChIKey: BATIDKGWCJTYGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.54, ALogP 4.99, HBA 5, HBD 1, PSA 64.74, QED 0.61
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: JDWVFFXANIFGRE-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): COc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: JTZYUMLMZVJKBJ-UYOCIXKTSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.21, ALogP 2.95, HBA 5, HBD 2, PSA 87.99, QED 0.32
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)cc1
InChIKey: WFRMQUWBDJYSSS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): Cn1nc2c(=O)n(C)ccc2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: PDBIWYXCSVVDBY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.29, ALogP 2.28, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CC(=O)Nc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: OWYAHZHUBWYONM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.51, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4oc(-c5cnn(C)c5)c(-c5cccc(N)c5)c34)cc2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: OEHUIEQGQSANBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 630.64, ALogP 5.85, HBA 11, HBD 2, PSA 148.02, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(N)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MNHCYMKNGRDVEL-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N(C)C)nc2c(Br)csc2c1=O
InChIKey: XMHXLDBDWFANSW-MRVPVSSYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.3, ALogP 2.52, HBA 6, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1N1CCC(O)CC1)c1cnc2ccc(F)cn12
InChIKey: PYGQVJMBCMRAGJ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.5, ALogP 4.3, HBA 6, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3/N=N/c3ccc(C)cc3)cc1)CC2
InChIKey: TWQBTZXNZWFJCI-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 68.36 nM (pChEMBL 7.170000076293945)
Descriptors: MW 534.66, ALogP 7.28, HBA 6, HBD 1, PSA 75.52, QED 0.23
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CCN1CCOCC1
InChIKey: NNKVZEVLOMCMBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1021.14
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: ALTMWCRKKCKSSR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.4, ALogP 5.48, HBA 5, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(OC4CC4)c3)o2)c(C(=O)O)c1
InChIKey: DXJZUAGHKORTBU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.49, ALogP 6.11, HBA 5, HBD 2, PSA 98, QED 0.32
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCC(F)(F)CC1
InChIKey: YSUUSESRJZNQHW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.23, ALogP 2.32, HBA 4, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)CC1
InChIKey: RKUPNCAHFICHLF-IJSHNPIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 651.98, ALogP 7.28, HBA 4, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NC)n1
InChIKey: XMTRVRBCPHVHAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.5, ALogP 2.59, HBA 7, HBD 2, PSA 109.22, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: WPZAJWYBJBKVNF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.33, ALogP 5.48, HBA 4, HBD 1, PSA 59.54, QED 0.38
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2cc[nH]c2c1
InChIKey: GYJPYNOCCXSOOJ-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: NJIDGIDUENGWER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-TZIWHRDSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CN(C(=O)CS(C)(=O)=O)CC3)n1
InChIKey: UCILCKXIQWXZAV-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.61, ALogP 4.1, HBA 8, HBD 1, PSA 125.28, QED 0.46
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)nn1
InChIKey: DSSIUEZYFRCDST-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.44, ALogP 2.16, HBA 8, HBD 3, PSA 152.09, QED 0.4
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@@H]1C(=O)O
InChIKey: QKMPCXJHPHDGNU-CMTIAEDTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 20870 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.59, ALogP 5.78, HBA 4, HBD 1, PSA 62.66, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: CWLFGXHLFFZFQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.51, ALogP 4.95, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: DVJDPESBNCMWID-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 56.04 nM (pChEMBL 7.25)
Descriptors: MW 577, ALogP 5.93, HBA 5, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIKey: QMLZCFNFOCQHSU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(N3CCOCC3)cc2o1
InChIKey: FKBLMOQORJNJIP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.53, ALogP 4.06, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccc3O)nc2C1=O
InChIKey: YZERQPYHPLBZIC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.26, ALogP 1.68, HBA 5, HBD 2, PSA 93.28, QED 0.82
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cnc2ncccn12
InChIKey: GPJMBFVFDGSUKD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.35, ALogP 1.68, HBA 7, HBD 0, PSA 87.88, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: CQRPUCKMGGZECX-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 579.58, ALogP 6.24, HBA 7, HBD 2, PSA 69.45, QED 0.27
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5cc(Cl)ccc45)CC3)cc2N1
InChIKey: GHJAZAYXRZJUCH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.87, ALogP 4.17, HBA 3, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)o1
InChIKey: JWBJNJVGRBQNPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCC3CCOC3)CCC(=O)N12
InChIKey: CMVNJCFZLICAPX-LGEYTVKMSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.65, ALogP 3.59, HBA 4, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3cccc(Cl)c3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DEGQJIBPQKGRRG-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 17.31 nM (pChEMBL 7.760000228881836)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C3CCCC3)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: HYNPBSBXGHSHSB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.61, ALogP 4.92, HBA 7, HBD 1, PSA 79.18, QED 0.57
Compound (SMILES): O=CN(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCNC1
InChIKey: XVXDWGCLGJKYFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.56, ALogP 0.32, HBA 8, HBD 4, PSA 139.79, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc(C3CCOCC3)cc2)c[nH]1
InChIKey: DIAXGLCSZZEOIX-NAKRPHOHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 529.69, ALogP 5.55, HBA 5, HBD 4, PSA 118.05, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3cccc4ccccc34)nn2)[C@H]1O
InChIKey: YORZJWZGNHSDQX-MASZLTEFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 526.57, ALogP 1.53, HBA 10, HBD 4, PSA 156.03, QED 0.28
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc(Cl)cc4)cc3)sc3c2CCOC3)cc1
InChIKey: VIVZIKXSSGHRBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 214.25 nM (pChEMBL 6.670000076293945)
Descriptors: MW 518.03, ALogP 6.36, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4ccnc(N)c4Cl)nc3s2)CC1
InChIKey: IHMGAKGHYIHPIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 445.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.97, ALogP 3.79, HBA 8, HBD 2, PSA 93.95, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: UMISABUUKWSDMB-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 562.98, ALogP 4.63, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4c[nH]nc4C4CCCCC4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: RHXUWTRITDZNAG-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.6, ALogP 5.24, HBA 6, HBD 2, PSA 90.04, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@@H](N)CC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)NC1=O
InChIKey: KUWAJCUAVPNLIT-BMZINLFZSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1811.05
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccncn34)nc2N1Cc1ccccc1
InChIKey: NAFKQHNOVZKFDB-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C[C@@H](O)CCC2)n1
InChIKey: KMIARXLJAFSARV-KOLCDFICSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc(C4CC4)ccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: VXWRVPPWDVAUCI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 777.85, ALogP 4.9, HBA 12, HBD 2, PSA 150.43, QED 0.25
Compound (SMILES): CC(F)(F)CNCCCN.Cl.Cl
InChIKey: AYWOABDOJFSTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 152.19, ALogP 0.58, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCc6ccc(OC(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBXKKUJZXFAONU-OKJWXPAKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 672.87, ALogP 8.73, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4cn[nH]c4c3)n2)cc1
InChIKey: DGCMUAGUZJVNNB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 268.05 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.39, ALogP 4.22, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): C[C@@H](Nc1nc(NC2CCCCC2)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: DNFSDJLSWSXTJU-YNODCEANSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.43, ALogP 3.91, HBA 6, HBD 3, PSA 82.96, QED 0.71
Compound (SMILES): CN(C(=O)NCC(F)(F)F)[C@H]1CCCCc2cnccc21
InChIKey: CYBSCZYFQADCML-LBPRGKRZSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.31, ALogP 3.05, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3Br)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FSWWPHQZVBNILE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 695.89, ALogP 7.69, HBA 5, HBD 1, PSA 79.37, QED 0.22
Compound (SMILES): CCCCCn1nc(-c2cccn2CC)cc1C(=O)NC(C)(C)CO
InChIKey: IWJRFQDTIDHFGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69