lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDLXXAQKDPZINZ-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 289.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): OC[C@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CCO1
InChIKey: MYCNLLRYYDOFGC-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.5, ALogP 3.21, HBA 8, HBD 3, PSA 103.6, QED 0.38
Compound (SMILES): Cc1nc2ccc(Nc3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1
InChIKey: QVXBJWIDBUXXFC-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.56, ALogP 4.4, HBA 7, HBD 4, PSA 99.17, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HIBQZSXPLFKEST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 480.62, ALogP 5.56, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCCCCOCc1cccc(n1)Nc1cc2ccn1
InChIKey: IHIFBHIKCOSHRV-MHECFPHRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.51, ALogP 3.43, HBA 7, HBD 1, PSA 100.37, QED 0.74
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DBSSNIVKOMKZGN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B receptor expressed in CHO cells assessed as reduction in cAMP production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.61, ALogP 1.81, HBA 11, HBD 3, PSA 156.5, QED 0.34
Compound (SMILES): O=C(Nc1cc2cc(Br)ccc2o1)Nc1ccccc1C(=O)O
InChIKey: ZMTAPDMUORGXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O
InChIKey: IOIGWHJVXBSMDU-IFEDRBEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 673.64, ALogP 5.54, HBA 5, HBD 0, PSA 88.59, QED 0.31
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Br)c(Br)c3[nH]2)c1
InChIKey: GAGHCRXHQXRMQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.32, ALogP 6, HBA 5, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IYBWVCYBMXHESB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.58, ALogP 4.59, HBA 7, HBD 0, PSA 54.51, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1161.38
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-JJEOQYAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1
InChIKey: YVYYDJFYJRAISH-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.48, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-WOZUAGRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): Cc1cc(-c2cc(C)c3nn(C4CCNCC4)cc3c2)cn(C)c1=O
InChIKey: HXNXQEPVMMJRTG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by alphaLISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)c(Cl)c1
InChIKey: ZIZVLPXWWZSJDC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR by lanthascreen TR-FRET assay
Measurement: EC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: JAHKMCQBZQTJIC-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.35, ALogP 3.12, HBA 6, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MXRZJMKOFBANST-ZIUUJSQJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 869, ALogP -4.46, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FSGVGYOCCLVCPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3478.3 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.65, ALogP 3.3, HBA 5, HBD 1, PSA 107.5, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3cccs3)s2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JESKTXBZAZLQKY-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 595.75, ALogP 6.15, HBA 6, HBD 5, PSA 129.33, QED 0.09
Compound (SMILES): Cl.c1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
InChIKey: ZBPJOTASPXCCCA-GNPQZNTHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: OVEPLRQMCGSRTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): CCc1ccc2c3c1CCN3CCNC2
InChIKey: PMJQYEIJVQMJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.3, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: XCGWZOOSJWALQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.38, ALogP 1.92, HBA 8, HBD 1, PSA 99.75, QED 0.76
Compound (SMILES): COC(=O)N1CCN(C(=O)c2ccc(-c3cnn4c(N)c(-c5ccccc5)c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)cc2)CC1
InChIKey: ZTIHSLVMCONHQU-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.79, ALogP 5.23, HBA 9, HBD 2, PSA 121.33, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIKey: SUNSLACFIOGRFF-VWLOTQADSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 5.46, HBA 6, HBD 2, PSA 85.41, QED 0.36
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZBRJJUKVURYJIL-HECCNADXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged human SIRT3 deacetylation activity using SIRT3 acetyl-lysine as substrate substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 934.2, ALogP 2.57, HBA 11, HBD 8, PSA 233.77, QED 0.09
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1
InChIKey: DSQQKMMDIXQMNZ-BUHFOSPRSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.46, ALogP 5.28, HBA 3, HBD 2, PSA 78.61, QED 0.32
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: IGSJDSBITWLUTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccccc1
InChIKey: NGUAIHUUBCVZQW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 602.85, ALogP 8.61, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: DDJBEYRDSUCNLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5 autophosphorylation pretreated for 1 hr followed by EGF stimulation and measured after 17 mins by 32p kinase assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.62, ALogP 3.8, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2
InChIKey: VMRVZDOCRVNUDB-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.43, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3Cl)CC2)c(=O)c2ccccc12
InChIKey: YTCWCXBDZAGXAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.01, ALogP 2.44, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: KHRJNSMYBNDMTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIKey: LRWGLPDQVPGIPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.6, ALogP 4.4, HBA 9, HBD 2, PSA 123.17, QED 0.18
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: QGGUZCHPVXJPCP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: HAIDQSKDSFANTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.51, ALogP 2.85, HBA 8, HBD 2, PSA 124.27, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccccc2)c1
InChIKey: DANLNXYNIAMHCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.33, ALogP 0.62, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: CLEDVPXGVTYVTP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.34, ALogP 3.88, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): c1cn2cc(-c3cnc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: YOPSHVHBLGMPGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1F)C(F)(F)F
InChIKey: JNEUDLAVCJEDDA-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 632.65, ALogP 4.49, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: USDMFVQYIFPILC-RWMBFGLXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIKey: ODJZGQFXLXQHJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2nonc2c1
InChIKey: SSJWKWGQPFJSSE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.78, ALogP 4.99, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: UKXLLHCQBVONES-MPDRSUQMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.52, ALogP 1.12, HBA 7, HBD 2, PSA 96.5, QED 0.79
Compound (SMILES): COC(=O)C1CCCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)C1
InChIKey: KIGHWMYCRYPNLO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-Trp as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.43, ALogP 2.45, HBA 7, HBD 0, PSA 81.5, QED 0.47
Compound (SMILES): O=C(On1nnc2ccccc21)c1c[nH]c2ccccc12
InChIKey: ZUICDDCLDBHMCH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 defatty-acylation activity (unknown origin) using H4K8-Myr (3 to 13 residues) as substrate by HPLC analysis
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: OZWVOBLSVPGTGH-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.51, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCOCC4)s3)C2)cc1
InChIKey: XPTUNGFRXJHQJG-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 4.5, HBA 7, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): N#CCC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: IOEFLIHBEXZAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.38, ALogP 1.61, HBA 6, HBD 1, PSA 103.39, QED 0.9
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5(CCOCC5)C4)cc3)c2n1
InChIKey: QWDPLTNITSUDPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 4.63, HBA 7, HBD 2, PSA 83.37, QED 0.41
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C#N)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: YIJASKHSLJFFRO-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 658.53, ALogP 5.2, HBA 7, HBD 2, PSA 132.26, QED 0.38
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1
InChIKey: YWYSSOKJGYXYIM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.48, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1-c1ccc(F)cc1
InChIKey: QVGYRVJMENXXAI-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.71, ALogP 6.21, HBA 6, HBD 2, PSA 94.48, QED 0.27
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: QDLQWVBUGGQYHL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.37, ALogP 3.04, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1cc(C(=O)NOCCCCCC(=O)NO)cc(OC)c1OC
InChIKey: WSFZAZKSARVIJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.38, ALogP 1.44, HBA 7, HBD 3, PSA 115.35, QED 0.31
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCNCC1
InChIKey: YCGQVRKPSRARFT-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.93, ALogP 2.84, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)c(C)c1
InChIKey: NPKJCPIQHPJRBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 362.47, ALogP 4.4, HBA 3, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3Cl)c2O)cc1
InChIKey: SNGWZJUYWHIFIM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.81, ALogP 3.84, HBA 5, HBD 4, PSA 107.91, QED 0.42
Compound (SMILES): Cc1c(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccnc1N
InChIKey: FQHVIORVLAQSKW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: IMEJKVUKSAQCKI-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 721.6, ALogP 4.18, HBA 8, HBD 1, PSA 133.82, QED 0.42
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate incubated for 15 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Fc1ccc(C(SCCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ODAMMHVGHBSSJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.67, ALogP 6.43, HBA 3, HBD 0, PSA 6.48, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GKYDUZGIMDOXEK-CVUOCSEZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 951.1, ALogP -3.41, HBA 12, HBD 17, PSA 435.06, QED 0.02
Compound (SMILES): N#Cc1cnc(N2Cc3cn[nH]c3C2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: SKNVDLZUZJXRRZ-ROUUACIJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.44, ALogP 2.2, HBA 7, HBD 1, PSA 87.97, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: LVPIEYVPDBYBIT-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 409.29, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: HERBPJQZNGCUMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.93, ALogP 3.5, HBA 7, HBD 2, PSA 115.04, QED 0.33
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: PXWXZTKRZLFCJV-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.54, ALogP 4.09, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5OC)c(=O)c4c3)cc12
InChIKey: BASMYKLUFZUQTO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 672.71, ALogP 5.88, HBA 8, HBD 1, PSA 123.74, QED 0.21
Compound (SMILES): Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccco3)nc12
InChIKey: GGBHOXXNFSSUEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B receptor expressed in CHO cells assessed as reduction in cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.46, ALogP 2.19, HBA 9, HBD 3, PSA 150.02, QED 0.46
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COC/C=C\COCc1cccc(n1)Nc1cc2ccn1
InChIKey: HTEKLZHVQBWTOT-WDPAYFAUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.37, QED 0.69
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: CZPFBLHFGKUTTQ-TXVKUACNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at wild type full-length human RORgammat co-transfected with ROR response element by luciferase based reporter gene assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.6, ALogP 6.49, HBA 5, HBD 0, PSA 79.53, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1OC
InChIKey: NNBYHRRMRFFJJK-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.43, ALogP 2.95, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1
InChIKey: JWQMLWIDIFDPFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Activity on Human GSK-3beta: The activity on human GSK-3β of the compounds of the invention listed in the following Table 1 and of the comparison compound C was assessed at five concentrations ranging from 10 μM to 1 nM with ten-fold dilutions in duplicate using the following methods (according to Meijer et al., Chem. Biol., 2003-10:1255-1266).Human recombinant enzyme GSK-3β was incubated for 90 minutes at 22° C. in the presence of compounds or vehicle in a reaction buffer containing ATP plus 100 nM unphosphorylated specific substrate peptide (Ulight-CFFKNIVTPRTPPPSQGK-amide). Substrate phosphorylation was measured by LANCE technology (PerkinElmer, CT, USA).The IC50 values (concentration causing a half maximal inhibition of control specific activity) were determined by non-linear regression analysis of the inhibition curves generated with mean replicate values using Hill equation curve fitting.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.45, ALogP 2.93, HBA 5, HBD 2, PSA 89.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Br)cc1
InChIKey: DYLDUUQPDPOLLA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.26, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: NXIFLMUSIPVLEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCn3nc(CC(N)=O)c4cccc(F)c4c3=O)CC2)c1C
InChIKey: CHTMCSSVDNUSJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.6, ALogP 1.86, HBA 7, HBD 2, PSA 113.56, QED 0.46
Compound (SMILES): COc1ccccc1SC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: HLUJXEXDDSDFKA-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: hS1P1ERK Phosphorylation Assay: hS1P1/CHO cells were plated into BD Amine 384-well plates the day before the assay. On the day of the assay, growth medium was removed and replaced with serum-free medium (Ham's F-12 Invitrogen) and incubated for 2 hours. Test compounds pre-diluted in HBSS (Gibco)/20 mM HEPES (Gibco) were transferred to the cell plates and incubated for 7 minutes at 37° C. Cells were lysed in lysis buffer (Perkin Elmer) and phospho-ERK was measured using the SureFire pERK kit (Perkin Elmer) as described by the manufacturer. Data was plotted as percentage activation of the test compound relative to the efficacy of 10 uM S1P. The EC50 is defined as the concentration of test compound which produces 50% of the maximal response and was quantified using the 4 parameter logistic equation to fit the data.
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.56, ALogP 4.67, HBA 5, HBD 3, PSA 102.01, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC2(CCCCC2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: MSIIVKDPQBOVIB-JDCPXUKWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 628.73, ALogP -0.99, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): Cl.c1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: ZBPJOTASPXCCCA-WUKJGCQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CCC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: BPEYOXRKPSHIFR-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 613.73, ALogP 6.77, HBA 6, HBD 2, PSA 100.21, QED 0.19
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: KQCSWOPIWOIUQE-HHHXNRCGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 482.64, ALogP 5.01, HBA 4, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC1
InChIKey: LADVPUHTGMXMPK-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.74, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QCSBWICWLKTERT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.87, ALogP 5.66, HBA 6, HBD 1, PSA 85.17, QED 0.34
Compound (SMILES): CC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O
InChIKey: BOKBRERPSDJBSI-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in presence of 1 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 5764 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.37, ALogP 3.16, HBA 8, HBD 1, PSA 141.22, QED 0.35
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cc(F)ccc4c3)nn2)CC1
InChIKey: DWYNWJSIUIDKFP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C)CC3)c(Cl)c2Cl)s1
InChIKey: WXRNNMJOUFSYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 625.55, ALogP 4.32, HBA 7, HBD 3, PSA 128.7, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: IWHVQSGPUREPKO-WJOKGBTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 686.74, ALogP 6.05, HBA 8, HBD 1, PSA 123.74, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: LXCBJSTXPIDLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 468.48, ALogP 3.86, HBA 7, HBD 2, PSA 115.04, QED 0.31
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VEAQOZPEFGLUBX-IAPPQJPRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4K2
Assay: Inhibition of IRAK4 in mouse whole blood
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCC(N(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KIHNNQQNYQLDGM-PNPLUTJUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1c(OCC3CC3)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: GASGRPBEZJRRMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.55, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RJHXGAYSYCMKRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 668.91, ALogP 8.2, HBA 4, HBD 1, PSA 59.77, QED 0.1