lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OIZCCSOKPCEDQA-YUAZUINTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 785.94, ALogP 0.7, HBA 9, HBD 7, PSA 235.28, QED 0.08
Compound (SMILES): CNc1ccc2c(CCN)cc(=O)oc2c1
InChIKey: XXAVEPYKEYQYMJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Substrate uptake and inhibition of the Vesicular Amine Transporter 2 (VMAT2, SLC18A2) as assessed by uptake of a fluorescent substrate (FFN206) in HEK-293 JumpIN-SLC18A2 cells (PubChem AID: 1794817)
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.26, ALogP 1.34, HBA 4, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOc4ccccc4C(N)=O)c(C)c3)nc2c1
InChIKey: LDUXKZCPPPHDPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using NAD+ as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 489.53, ALogP 3.78, HBA 7, HBD 2, PSA 125.76, QED 0.34
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCC2)c1
InChIKey: ZXMQJWJQVOCYQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 45 to 90 mins by Ellman's method
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.54, ALogP 4.72, HBA 6, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CC[C@H](C(=O)Nc3ccc4scnc4c3)[C@@H](F)C2)s1
InChIKey: QSZUIVPHVBAFMS-STQMWFEESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.55, ALogP 3.05, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: LCAIUJCVNWJJGF-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.58, ALogP 2.32, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): CC/N=C1\CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: RGWBBDIISQYISM-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.24, ALogP 3.41, HBA 4, HBD 1, PSA 55.62, QED 0.89
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: YOADZUQFLAAZQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.95, ALogP 6.92, HBA 6, HBD 2, PSA 77.53, QED 0.26
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: DHHIDWWAQIGOHL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.96, HBA 8, HBD 2, PSA 121.93, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O
InChIKey: OJQZLQYFPJDTIB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by substrate addition and measured after 15 mins using CODD peptide DLDLEMLAPYIPMDDDFQL as substrate by SPE-MS-based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 337.34, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.57
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1
InChIKey: BAOACYBKKSTHLE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C(N)=O)c3)ccc2F)c1
InChIKey: DYGHBBDYRMOWAC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 594.61, ALogP 5.23, HBA 6, HBD 4, PSA 142.05, QED 0.19
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: ZBDDMFBNDOEVJT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)o1
InChIKey: PTKWEPZZDJSNBS-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.72, ALogP 5.45, HBA 8, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: CSLVGODBTQVCKU-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.45, ALogP 1.91, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): O=C(Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1)N1CCCCC1
InChIKey: QRHYGTFAKWWZQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.38, ALogP 3.86, HBA 6, HBD 2, PSA 100.21, QED 0.7
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: JXYFPSMGLHFUDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.99, ALogP 4.05, HBA 6, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: NAJVEKKZERRFDY-JPWWGKJHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3427.79
Compound (SMILES): ON=C1CCC(CNc2cc(Br)cc3[nH]ncc23)CC1
InChIKey: ZAFXBQBTAXCSNF-ODLFYWEKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.22, ALogP 3.76, HBA 4, HBD 3, PSA 73.3, QED 0.59
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccc(F)cc4N)s3)nc(C)n2)CC1
InChIKey: QTPYAODLDLIYCI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 456.55, ALogP 3.1, HBA 9, HBD 3, PSA 112.3, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIKey: OKSTUVIILUWJSQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.75, ALogP 4.31, HBA 5, HBD 1, PSA 87.88, QED 0.62
Compound (SMILES): Cn1c([C@@H]2C[C@@H](OCc3ccc(C(=O)NO)cc3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: QKHLYUBYWUGYQM-BEFAXECRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.99, ALogP 2.07, HBA 12, HBD 4, PSA 198.3, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: NYBMEUCDJUHMPJ-RSXGOPAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: XRDOFKVGBAKJRK-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 571.77, ALogP 6.33, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): NC(=O)c1cnc2c(c1)CCN2
InChIKey: ZHGRXLZVOMIRKM-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT in human K562 cells measured after 24 hrs by quantitative mass spectrometry
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 163.18, ALogP 0.15, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: QGRVCAFJSTZTGB-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.48, ALogP 2.93, HBA 9, HBD 4, PSA 150.71, QED 0.2
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated 4EBP1 incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1784.18
Compound (SMILES): COC(=O)[C@@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIKey: XHTFJTUBYAPEAW-KRWDZBQOSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 522.94, ALogP 2.81, HBA 10, HBD 1, PSA 117.62, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3cnccc3c2)[nH]1
InChIKey: YWYLSUJIODQWTL-SXOMAYOGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIKey: KQVHRQCACSBEJB-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 515.7, ALogP 5.75, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ABVUWMLYQDAOLU-PXXPDPNMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 831.96, ALogP 7.77, HBA 14, HBD 0, PSA 150.66, QED 0.02
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C3CCCC3)c3ccc(C=O)nc23)ncc1C#N
InChIKey: LGSWIRKFXBPUEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.54, HBA 8, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: YAMKGNYQDCQDKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 789.92, ALogP 9.25, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CNc1cc(C)c(C(N)=O)cn1
InChIKey: RSHSXCUHPKCZGE-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT in human K562 cells measured after 24 hrs by quantitative mass spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 165.2, ALogP 0.53, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccccc3)cc2c(=O)o1
InChIKey: JIGQZKREINLHBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 269.26, ALogP 2.06, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
InChIKey: IJKMMCIUUSMYJP-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.09, ALogP 4.67, HBA 6, HBD 0, PSA 58.75, QED 0.46
Compound (SMILES): O=C(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1cccc(N(CCCl)CCCl)c1
InChIKey: IJROBOBZIHIEMB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.28, ALogP 4.35, HBA 8, HBD 4, PSA 127.91, QED 0.06
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: RCHCXFHRGGHVRF-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(c3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIKey: SHUVVOQGUDSTTM-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.51, ALogP 3.45, HBA 7, HBD 2, PSA 83.2, QED 0.71
Compound (SMILES): Cc1ccccc1Oc1ccc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIKey: CMYLUIZSIXAUCD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.3, ALogP 3.78, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2[nH]ncc12
InChIKey: ZPCUWKUGYMQVDC-LKFCYVNXSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.77, ALogP 3.18, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CN1CCN(CCNc2cc(NC(=O)c3cn(C)c4ccc(C=O)nc34)ncc2C#N)CC1
InChIKey: VKDXHKJJXMNLPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 1.56, HBA 9, HBD 2, PSA 119.18, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1
InChIKey: RSHKSADQSWQONG-LKFCYVNXSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 27020 nM (pChEMBL 4.570000171661377)
Descriptors: MW 289.34, ALogP 2.22, HBA 4, HBD 4, PSA 98.24, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UHLLQFOPVCMGHN-GHRIWEEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 791.89, ALogP 6.98, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
InChIKey: NMBRYEUXWVHUEM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 512.97, ALogP 2.67, HBA 9, HBD 1, PSA 116.23, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(C(N)=O)=CN(C)C(=O)[C@@H]2C
InChIKey: FTJOYPSFVDTSJA-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.39, ALogP 0.88, HBA 4, HBD 1, PSA 97.54, QED 0.89
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c1
InChIKey: LBLIQZBXCPTOHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.42, ALogP 4.7, HBA 5, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3ncnc(N)c3cc2C(N)=O)c1
InChIKey: APSBNHLAVUNUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 1.94, HBA 5, HBD 3, PSA 123.99, QED 0.68
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)c1
InChIKey: NIVUGJNFXBTADH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 1 hrs using m3T nucleoside as substrate by LCMS-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1
InChIKey: IZSBBIJSWKIHSQ-KBPBESRZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.52, ALogP 2.33, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C(n1ccnc1)=CN(C)C(=O)C2C
InChIKey: ORICVYLJDLAUSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): C=CC(=O)N1CCN(c2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)C[C@@H]3C)c2)CC1
InChIKey: CKAMBYUZKWQCKJ-ADSBAMQRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.75, ALogP 3.26, HBA 11, HBD 1, PSA 131.65, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2Cl)[nH]1
InChIKey: KBVMOQFPXPZERR-RSXGOPAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.15, ALogP 6.41, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): CCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: MTWOBRGDYRMMHJ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BFWNUTHNJXXPSV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.66, ALogP 3.23, HBA 9, HBD 0, PSA 108.57, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
InChIKey: JAIMBGXDCZXCJM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.05, ALogP 3.82, HBA 7, HBD 0, PSA 71.64, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1C[C@H](OC(=O)NCc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IVDJSZYKOWYHAZ-YKSBVNFPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 667.09, ALogP 3.23, HBA 13, HBD 5, PSA 227.4, QED 0.12
Compound (SMILES): O=C(OCCCCCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCCOc1ccc2ccc(=O)oc2c1)c1c2ccccc2cc2ccccc12
InChIKey: NYVIWYYRTHNCCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 771.91, ALogP 10.75, HBA 8, HBD 0, PSA 95.28, QED 0.04
Compound (SMILES): CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4ccnn4C)c3)ccnc21
InChIKey: DXXSUFVJBBTTBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to recombinant human Hsp90beta assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 454.54, ALogP 3.79, HBA 8, HBD 1, PSA 109.44, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: QAQAARWEXISSRH-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 558, ALogP 2.77, HBA 11, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): CCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIKey: GZTQLMMOVCEBFI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.36, ALogP 4.22, HBA 5, HBD 1, PSA 87.88, QED 0.62
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: FXPADAPJDQKKIW-SXOMAYOGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 560.74, ALogP 6.42, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOCC2)n1
InChIKey: DLESCEAYXHASOL-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.9, ALogP 3.27, HBA 8, HBD 1, PSA 91.32, QED 0.51
Compound (SMILES): CC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIKey: OTJPAEGXEIKXMR-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.96, ALogP 3.79, HBA 8, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CC[C@H](C(=O)Nc3ccc4scnc4c3)[C@@H](F)C2)c1Cl
InChIKey: IYISGZCTJCPVJL-RYUDHWBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.94, ALogP 2.67, HBA 7, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)c(F)c1
InChIKey: OFFBHSQZURJEIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.45, ALogP 3, HBA 9, HBD 1, PSA 119.59, QED 0.52
Compound (SMILES): Brc1cc(NCC2CCCCC2)c2cn[nH]c2c1
InChIKey: FCDAPACPQKVSCZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 308.22, ALogP 4.32, HBA 2, HBD 2, PSA 40.71, QED 0.89
Compound (SMILES): C[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIKey: FKPMBQSKOOTJBA-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.52, ALogP 2.3, HBA 10, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cn[nH]c2)c2cc([C@H](O)CO)ccc21
InChIKey: MNDAWZZJIIHLSL-QLJPJBMISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.36, ALogP 1.4, HBA 4, HBD 3, PSA 89.45, QED 0.8
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): O=C1C=CCCN1C(=O)/C=C/c1ccccc1-c1c[nH]cn1
InChIKey: JJOMQKGDGWAVKI-CMDGGOBGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His tagged recombinant IDO1 (5 to 403 residues) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 293.33, ALogP 2.4, HBA 3, HBD 1, PSA 66.06, QED 0.88
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: PWOJHTAZPQKPPN-MCVDMIQGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human Jurkat cells assessed as inhibition of S6K phosphorylation incubated for 4 hrs by Western blot analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 896.17, ALogP 6.41, HBA 12, HBD 3, PSA 186.2, QED 0.16
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIKey: CSTRZYJUXMVMTK-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 4.7, HBA 7, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): Brc1cc(NCC2CCCCC23OCCO3)c2cn[nH]c2c1
InChIKey: YIINRBQHXBFRDZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 366.26, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.87
Compound (SMILES): O/N=C(\CNc1cc(Br)cc2[nH]ncc12)c1ccc(O)cc1
InChIKey: BZTUSXXWMZUJJX-HMMYKYKNSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 361.2, ALogP 3.32, HBA 5, HBD 4, PSA 93.53, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
InChIKey: INNDKWJOTJXKOA-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCCCOc1ncnc2[nH]c(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cccc(NC(=O)CC)c3)c12
InChIKey: WDSIBLZHXMDZKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L858R/T790M mutant expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 20 mins by HTRF assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 512.66, ALogP 5.57, HBA 6, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: CCNLRHQAAYZHAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.65, ALogP 6.94, HBA 4, HBD 4, PSA 95.25, QED 0.15
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc4ccccc4c3)cc2c(=O)o1
InChIKey: JUTIETJDHJBZJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.32, ALogP 3.21, HBA 4, HBD 1, PSA 72.3, QED 0.63
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: UTFYKWYZSBIMFJ-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.55, ALogP 2.26, HBA 11, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): Cl[C@@H]1CCCC[C@@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: BLJSKYLBFPXWFR-BXKDBHETSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.67, ALogP 4.53, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: FJHCEAFBOXETLM-HEHNFIMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 787.91, ALogP 8.87, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccn(CC)c(=O)c3cc2OC)o1
InChIKey: AQPHGJHVSVYQGD-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.77, ALogP 5.89, HBA 8, HBD 1, PSA 106.67, QED 0.23
Compound (SMILES): CN(C)CCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: YXZVQAWBCVCCOI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 1.88, HBA 8, HBD 2, PSA 115.94, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccccc2OC(C)C)c(O)c1
InChIKey: PVZPEWQLGGOSDJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human BT-549 cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.37, ALogP 3.94, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
InChIKey: OALSUHOXMJVJCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.57, ALogP 1.71, HBA 10, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ARMRJWAFXCJQKN-JIBZRZDWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 817.93, ALogP 7.38, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2)cc1-c1cc(Cl)c(O)c(Cl)c1
InChIKey: FIQPVILMZHBNAL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition assessed as reduction in p-nitrophenol release
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 533.82, ALogP 5.51, HBA 5, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: BZHKEGOROQPSFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 448.5, ALogP 6.36, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: CPKLUQZOENPOAC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.54, ALogP 3, HBA 9, HBD 1, PSA 96.25, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc(Br)cc3)cc2c(=O)o1
InChIKey: NFBAAGDURJXKFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 348.15, ALogP 2.82, HBA 4, HBD 1, PSA 72.3, QED 0.79