lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCc2cc(Cl)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: VCMHDONUOBPBIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466, ALogP 4.17, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: LZLNJQVYBPVLJA-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 406.41, ALogP 3.41, HBA 7, HBD 2, PSA 78.58, QED 0.69
Compound (SMILES): C=CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
InChIKey: BMUVAMHAFSRRHB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 3.25, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OS(N)(=O)=O)[C@H](OS(N)(=O)=O)[C@@](C)(COS(N)(=O)=O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: GRTZTIOAWUYGPD-GITSIBNHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase I assessed as inhibition constant
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 801.06, ALogP 4.27, HBA 10, HBD 4, PSA 237.27, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5ccccc5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: FTCVUZACZFADRN-XXJPWZBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.6, ALogP 5.06, HBA 5, HBD 0, PSA 43.82, QED 0.47
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)[C@@H](O)CO
InChIKey: NIROIJCUUGXFRQ-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nccs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: ZOBZJPYEJSNZFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 569.7, ALogP 3.92, HBA 12, HBD 2, PSA 117.23, QED 0.27
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc2ccccc2o1
InChIKey: FHKZBRCVDAEPGR-PHFXQHTASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 18840 nM (pChEMBL 4.71999979019165)
Descriptors: MW 274.32, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.39
Compound (SMILES): Cc1nc(OCc2ccccc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: FTAXZBPSUUXLCW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 468.94, ALogP 5.62, HBA 6, HBD 2, PSA 102.44, QED 0.49
Compound (SMILES): CCCCNC(=O)C(c1ccc(C(F)(F)F)cc1)N(CCO)C(=O)Cn1cc(-c2cccc(C)c2)nn1
InChIKey: NMKJEZJSDOWSDU-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 517.55, ALogP 3.75, HBA 6, HBD 2, PSA 100.35, QED 0.38
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cncs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: KRZKUJYJKZMLOL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 583.72, ALogP 3.91, HBA 12, HBD 2, PSA 117.23, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCCO)nc2N1C(C)C
InChIKey: OAGHQQSBSKGHHT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.62, ALogP 2.36, HBA 9, HBD 3, PSA 106.09, QED 0.46
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cc(F)cc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: YBQKTIXKSMUSDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 528.52, ALogP 4.25, HBA 6, HBD 3, PSA 112.36, QED 0.32
Compound (SMILES): O=C(NO)c1cccc(Cn2c3cc4c(cc3c3[nH]c(=O)c5ccccc5c32)OCO4)c1
InChIKey: RTGVYHJFTNQSAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.42, ALogP 3.53, HBA 6, HBD 3, PSA 105.58, QED 0.3
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CC1C1CC1)n2Cc1ccc(Cl)cc1
InChIKey: PLMQTHKDCMTVKR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.92, ALogP 2.49, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): O=C(NCn1ccnn1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: XAXJWDHLDDRFQE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.35, ALogP 0.52, HBA 8, HBD 2, PSA 111.27, QED 0.67
Compound (SMILES): O=C(O)c1cc(NC(=S)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: VYWGHOSCSSXBIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.22, ALogP 4.5, HBA 2, HBD 3, PSA 61.36, QED 0.72
Compound (SMILES): CNC(=O)c1nc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: WMLULCOMBZIRNL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 285.23, ALogP 2.3, HBA 4, HBD 2, PSA 81.15, QED 0.89
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: FAEOGLUWPYBICG-ZDUSSCGKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.34, ALogP 1.71, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: DIWAJQNYTVAWMY-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 285.43, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CILOVIBRNKQCFQ-JCNLHEQBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.5, ALogP 5.57, HBA 6, HBD 2, PSA 95.12, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Nc3nc4ccccc4c(=O)[nH]3)C2)cc1
InChIKey: IPFCWDJPGQBRMX-UAPYVXQJSA-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 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 483.53, ALogP 4.01, HBA 6, HBD 4, PSA 125.21, QED 0.31
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1ccccc1
InChIKey: SUTZFDKYAGLHDF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.57, ALogP 4.58, HBA 5, HBD 2, PSA 72.52, QED 0.3
Compound (SMILES): O=C(C1CCCC1)N1CCC(c2cnc(Nc3cccc(C(F)(F)F)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QAGGSPYEGNMTAN-AFARHQOCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.62, ALogP 5.85, HBA 6, HBD 3, PSA 90.38, QED 0.43
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccncc2)cnn1
InChIKey: LOXYOBLMBDYRDD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.72, ALogP 4.07, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Fc1cnc2[nH]cc(CCN3CCC4CC43)c2c1
InChIKey: BHSWNYDIAFZRQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 245.3, ALogP 2.34, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CN(Cc2cncc(CO)c2)C[C@@H]1O
InChIKey: DZNZSCINAPRKLD-QBKBNCOFSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.27, ALogP -0.52, HBA 6, HBD 4, PSA 123.35, QED 0.52
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(Cl)nc4)cc13)CCCC2
InChIKey: VRJZVNNGDODWAH-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.8, ALogP 4.41, HBA 3, HBD 1, PSA 51.8, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: BPEHRCNMECOYRK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 609.65, ALogP 6.17, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccccc1F
InChIKey: LQAQUYFBIAWHDH-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.77, ALogP 4.56, HBA 2, HBD 1, PSA 40.92, QED 0.89
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1Cc1ccccc1
InChIKey: NMAVMXVTNOGFDQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 33.09 nM (pChEMBL 7.480000019073486)
Descriptors: MW 569.67, ALogP 3.45, HBA 11, HBD 2, PSA 124.78, QED 0.31
Compound (SMILES): CS(=O)(=O)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: IVURYBNJBYEUOE-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 14.58 nM (pChEMBL 7.840000152587891)
Descriptors: MW 444.47, ALogP 2.35, HBA 8, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: QZAFYHXLHPNCMA-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): O=C(c1cnc(NCc2cccc(F)c2)s1)N1CCC2(CCOCC2)C1
InChIKey: YRHSQNIQFGWARN-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 3.54, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccn1
InChIKey: YNIAUKXWZLWGCV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.64, ALogP 4.6, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1ccccc1
InChIKey: JRIGHOGFCRAZDK-MDWZMJQESA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.15, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: PZYWCNXPUNUWRY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.5, ALogP 5.59, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(C(N)=O)c2)cc1
InChIKey: KHPJLYHZHLMBGG-VOTSOKGWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.35, HBA 2, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(Cl)nc1
InChIKey: ZMEJVOLUBZFTNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 504, ALogP 7.23, HBA 7, HBD 2, PSA 99.41, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1F)N[C@@H]1CCN(c2ccc(C3(CN4CCCC4=O)CC3)c(F)c2F)C1=O
InChIKey: PHFYWFGLXIBHJT-GOSISDBHSA-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 forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 554.49, ALogP 4.7, HBA 3, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c2)c1
InChIKey: ANHVJOBSKKEIPJ-KPKJPENVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 556.64, ALogP 6.24, HBA 5, HBD 1, PSA 87.76, QED 0.31
Compound (SMILES): C=CC(=O)C1CCC[C@@H](n2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: QTLHMAIRZCHDPS-WHCXFUJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.48, ALogP 4.72, HBA 6, HBD 1, PSA 86.69, QED 0.5
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1
InChIKey: ARZUSZJSZQIPDY-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.53, ALogP 4.88, HBA 8, HBD 1, PSA 76.06, QED 0.43
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccn[nH]3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SZTAFZFGXHZKDK-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCCCc3cccnc3)cc2)cc1
InChIKey: APOPNBUDENKOHD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 522.67, ALogP 4.98, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(=O)n(C)c3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: BOPPQIIVKWDIQT-FUHIMQAGSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 651.62, ALogP 4.22, HBA 11, HBD 0, PSA 107.09, QED 0.28
Compound (SMILES): CC1CN(C(=O)c2cccc3ccccc23)CCN1c1ccccc1
InChIKey: UBQYXAYIYBDCQP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.43, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCC(c1cccc(-c2ccc(N)nc2)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: JMGMSCWSSBYKJI-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 513.99, ALogP 4.8, HBA 9, HBD 1, PSA 113.74, QED 0.33
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)o2)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: PMTGENDTPBBBBV-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.39, ALogP 3.8, HBA 8, HBD 0, PSA 87.45, QED 0.46
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): C=CC(=O)NC12CC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)(C1)C2
InChIKey: QKNGNCJJWMJTIK-IPPDQLOFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.86, ALogP 1.38, HBA 6, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc(Br)s2)cc1
InChIKey: SKQXODVBYAWRTL-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 19820 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.25, ALogP 4.97, HBA 3, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: WGNGDRNLJQKWFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.51, ALogP 4.12, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COc1ccccc1CNCCc1c[nH]c2ncc(F)cc12
InChIKey: WDRUEZMQVRSEDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 299.35, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cnc(N5CC[C@H](F)C5)s4)n3)cc2)CC1
InChIKey: NZJGRQMZJIQUJB-KRWDZBQOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 506.61, ALogP 4.3, HBA 10, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): N#CCC(=O)Nc1nnc(SCc2cccc3ccccc23)s1
InChIKey: QLGPCSJZTOSARW-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.43, ALogP 3.84, HBA 6, HBD 1, PSA 78.67, QED 0.56
Compound (SMILES): C[C@H]1CCCC[C@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: ZHCRENWNQQRIFN-WDEREUQCSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.43, ALogP 1.82, HBA 7, HBD 3, PSA 111.63, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1C[C@@H](CO)N(c2ccc(N3CCC(C(F)F)C3)c(F)c2F)C1=O
InChIKey: NPEDWBVDBMBMCZ-GRLMSTMOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 532.9, ALogP 4.14, HBA 4, HBD 3, PSA 84.91, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C2(O)CNC2)n1
InChIKey: FIBNQIZENMAKFA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 513.61, ALogP 1.45, HBA 11, HBD 3, PSA 116.37, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC[C@H](C)O)nc2N1C1CCCC1
InChIKey: YBVHRQLSQGTPLR-FDDCHVKYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.67, ALogP 3.37, HBA 9, HBD 2, PSA 97.3, QED 0.52
Compound (SMILES): O=C1CCCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: LUVOCTDWSKEOQB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.51, ALogP 4.9, HBA 6, HBD 1, PSA 84.4, QED 0.46
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2Br)c2ccc(Cl)cc12
InChIKey: RSVYUGNHPZMVQJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 496.77, ALogP 4.06, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5cccc(F)c5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: MWUYOABXYYYBCP-XXJPWZBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 743.23 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.59, ALogP 5.2, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ccc3c(cnn3C3CCC(=O)NC3=O)c2)CC1
InChIKey: GCCYIYBFAFFJIW-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 3.07, HBA 7, HBD 2, PSA 105.56, QED 0.71
Compound (SMILES): O=C1[C@H](CC2CCC2)N2C(=O)CCN(C(=O)NCCCC(F)(F)F)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: XIPIKKPSTSEEGV-BJKOFHAPSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.59, ALogP 4.65, HBA 3, HBD 1, PSA 72.96, QED 0.53
Compound (SMILES): COc1ccc(OC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: CIZNKEHTSNPJNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.42, ALogP 4.05, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc([C@@H](N5CCN(C[C@@H](O)CO)CC5)C(F)(F)F)cc4)cc3)c2)cn1
InChIKey: RFGITORHSJZXBI-SBLQOOQRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 707.8, ALogP 4.17, HBA 10, HBD 4, PSA 142, QED 0.17
Compound (SMILES): Cc1ncn(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: RVRYWHWMONLUNF-WHIWCKBPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.66, ALogP 5.43, HBA 4, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): CCn1c(=O)c2cc(OC)c(OC)cc2c2cccc(/N=C/c3c4ccccc4cc4ccccc34)c21
InChIKey: BKHATMFLMXDBKO-HNSNBQBZSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 486.57, ALogP 7.25, HBA 5, HBD 0, PSA 52.82, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: UZAPMXFUARTHRN-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 464.61, ALogP 6.27, HBA 3, HBD 2, PSA 61.02, QED 0.35
Compound (SMILES): CSc1ccc(CC(=O)O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: VAVWDFOUUJBCKC-OKILXGFUSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.51, ALogP 3.72, HBA 7, HBD 3, PSA 101.28, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1nccs1
InChIKey: QXPFDWLAHZQAQM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.56, ALogP 2.72, HBA 10, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1cc(-c2cccc(OCc3ccc(C#N)cc3F)n2)ccc1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIKey: DDWYUMLDXGCJSB-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 578.6, ALogP 5.77, HBA 8, HBD 1, PSA 119.49, QED 0.22
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(F)cc(F)c5)ncc34)cc2)CC1
InChIKey: WDYMEEKYHXWVLL-DIVCQZSQSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 532.64, ALogP 5.34, HBA 7, HBD 2, PSA 69.45, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F
InChIKey: IKMVHIQTAMJCRF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.22, ALogP 5, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CNC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: ZSVHLUWJIZPCAY-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 231.25, ALogP 0.6, HBA 3, HBD 2, PSA 74.85, QED 0.81
Compound (SMILES): COc1ccc2c(Oc3ccc(C(C)(C)C(=O)NO)c(F)c3)ccnc2n1
InChIKey: XUPUTIXFVKXTNT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 371.37, ALogP 3.35, HBA 6, HBD 2, PSA 93.57, QED 0.53
Compound (SMILES): COc1ccccc1S(=N)(=O)/C=C/c1ncccc1C(F)(F)F
InChIKey: OVHDIXUBUKLVRQ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 342.34, ALogP 4.19, HBA 4, HBD 1, PSA 63.04, QED 0.91
Compound (SMILES): CCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIKey: QTFBRZALSHWEGC-CLHDZIPGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.62, ALogP 4.11, HBA 6, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@]12COC[C@@H]1C2
InChIKey: XMNIVVQAZYYBTE-JKOKRWQUSA-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 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 261.33, ALogP 1.57, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: FGVLCRSCWUIEFB-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.66, ALogP 4.83, HBA 8, HBD 4, PSA 110.25, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KTAANODJFALLKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 409.47, ALogP 4.3, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): CNC(=O)c1ccnc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: BIIXGDTUYZFKGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 44840 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.42, ALogP 3.42, HBA 5, HBD 3, PSA 100.94, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)C(C)(C)C)cc1
InChIKey: OLAGZWUBPYQCBR-JSKJCRAUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using Oligo ssRNA as substrate incubated for 20 min by Hotspot RNA methyltransferase assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1054.37
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cc(F)cc(F)c2)c1
InChIKey: CSZYHKDRICWQHN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.39, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIKey: LVJSMVXNTYCFSN-UQIIZPHYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 272.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 547.52, ALogP 6.29, HBA 2, HBD 2, PSA 49.94, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)Cn1cnc2ccccc21
InChIKey: QPTGUEAWBJMVCS-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.78, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ccccn1
InChIKey: DANONLWSUPLNQB-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.3, ALogP 3.57, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): COc1cc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccco4)c3)s2)ccc1[N+](=O)[O-]
InChIKey: MKXTUSCNIXSKHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1-PTP domain (unknown origin)
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.45, ALogP 4.22, HBA 9, HBD 2, PSA 149.49, QED 0.3
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HXFBCIUMTBVJMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 74170 nM (pChEMBL 4.130000114440918)
Descriptors: MW 547.52, ALogP 4.74, HBA 7, HBD 3, PSA 137.57, QED 0.31
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCOC2)o1
InChIKey: MGTQMPVMKHKJAF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.46, ALogP 5.38, HBA 5, HBD 1, PSA 69.29, QED 0.43
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)[S-])ccc2c1.[Na+]
InChIKey: VITOKHQQNDPYJA-FVGYRXGTSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 246.33, ALogP 3.41, HBA 2, HBD 1, PSA 26.3, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C5CCCCC5)CC4)cc3OC)n2)c2ccccc21
InChIKey: XERWVXIUIQMWJW-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 574.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 565.72, ALogP 5.97, HBA 8, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(Br)cc3)cc2o1
InChIKey: FVLYLSHLCBORCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.18, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): Fc1cc(NC2=NCC3(CCOC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: ZCIWUHXNBIWIDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.45, ALogP 5.43, HBA 6, HBD 2, PSA 80.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2nc3cc(OC)c(I)c(OC)c3c(=O)[nH]2)cc1
InChIKey: PDVHCBBZFKEQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.23, ALogP 2.78, HBA 6, HBD 1, PSA 90.51, QED 0.46
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2C[C@@H]3C[C@H]2CO3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: BJVSBUSOKRSWTE-ROUUACIJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.51, ALogP 2.96, HBA 9, HBD 1, PSA 102.05, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCN2C(=N)N([C@@H](Cc3ccc(O)cc3)CN3C(=N)NC[C@@H]3CCCNC(=N)N)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZRJCJWYEMIHBFX-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 740, ALogP 1.24, HBA 7, HBD 11, PSA 259.65, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: IXHQELNXDSBLQH-AEGWIKTESA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 556.75, ALogP 7.07, HBA 5, HBD 1, PSA 96.26, QED 0.39