lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC2CC2)[C@@H](O)[C@H]1O
InChIKey: TXEVEOUTGGOOQY-OPYVMVOTSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) preincubated for 5 mins followed by SAM and biotinylated H3K9 peptide addition measured after 120 mins by HTRF assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 334.38, ALogP -0.45, HBA 9, HBD 4, PSA 145.33, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: LPAWQOQABGZKTI-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 581.8, ALogP 6.17, HBA 5, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): Cc1nc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)cs1
InChIKey: MGGDSHFUXKPWIY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.44, ALogP 2.83, HBA 8, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIKey: HYOCBTTZXCDPCE-WMZOPIPTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.41, ALogP 3.14, HBA 9, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): Cc1cccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1C
InChIKey: GJBKRIOYAQUYEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 516.58, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): C/C=C/CN(C)Cc1ccc2c(c1)CCO2.Cl
InChIKey: UCVPGZCHLLWFEZ-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 217.31, ALogP 2.63, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(O)nccc4o3)NC(=O)NC1=O)C2
InChIKey: KQGKZDZUQYGOTA-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 408.37, ALogP 1.23, HBA 7, HBD 3, PSA 134, QED 0.55
Compound (SMILES): COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: IAJFEMUYYHFTCG-UUWRZZSWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 684.73, ALogP 8.41, HBA 5, HBD 1, PSA 57.7, QED 0.19
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)ccc1=O
InChIKey: JQBSDZXMCJAJKM-CQSZACIVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.36, ALogP 3.49, HBA 8, HBD 2, PSA 119.28, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccc5)cnc34)cccc2c1
InChIKey: PKASMGPCAKICHF-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 586.74, ALogP 7.44, HBA 6, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccccc1
InChIKey: WVFIURBSPQPTCE-LSHDLFTRSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.27, ALogP 4.37, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): CN1CCN(c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23)CC1
InChIKey: WQRGBJPKMNUGRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to recombinant human biotinylated N-terminal GST-tagged autophosphorylated TAK1 (1 to 303 residues) fused with TAB1 (437 to 504 residues) expressed in baculovirus infected sf9 cells by SPR assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.58, ALogP 5.9, HBA 5, HBD 3, PSA 85.52, QED 0.28
Compound (SMILES): Cc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DZXBVRHVPOKTJP-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.54, ALogP 2.38, HBA 8, HBD 1, PSA 95.86, QED 0.73
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
InChIKey: VSQPKNTZIWYMIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 445.52, ALogP 4.08, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): NC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
InChIKey: CPNDBLSLLPFVIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.79, ALogP 2.89, HBA 3, HBD 3, PSA 89.15, QED 0.68
Compound (SMILES): c1ccc(CN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GXNHZZZWVGGZPO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 4218 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.58, ALogP 3.67, HBA 6, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCN(CCO)CC2)CC1
InChIKey: SJXGAPIUFWMIOV-RQNOJGIXSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.66, ALogP 4.57, HBA 8, HBD 2, PSA 92.67, QED 0.37
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C[C@H](C)O)c34)c(C)cn2)c1
InChIKey: LDZDGXRDBZXTCD-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CNC(=O)Cn1nc(OC)c2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ncnc21
InChIKey: BUIXDIAOOAYQEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.29, ALogP 1.69, HBA 8, HBD 2, PSA 128.1, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Br)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZNLYKUZOKWRAEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 604.51, ALogP 4.48, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: VDXWNRXEYNGPST-NBZOZPKRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1078.22
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4ccccc4)ccnc3c2)cn1
InChIKey: LIKQMVIOUGAUAR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 300.37, ALogP 4.38, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: XSKYKMLHOBETHJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 613.93, ALogP 7.25, HBA 7, HBD 3, PSA 117.95, QED 0.13
Compound (SMILES): COc1ccc(CCNc2nc(NC(C)C)nc3ccccc23)cc1OC
InChIKey: ZHDADBWRFGGICV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.47, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): Cc1c(CN2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: CQZYMTPVPXXUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 401.51, ALogP 3.07, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
InChIKey: WAJKANXMXJLTKT-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): O/N=c1\cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: BKNOJJJPRAWRFA-UKRGKPDNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 3.89, HBA 3, HBD 1, PSA 45.73, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CO)c2)ccc1S(N)(=O)=O
InChIKey: ZFDJVKAOWABPLR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.46, ALogP 3.65, HBA 6, HBD 3, PSA 127.95, QED 0.46
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: YALCLPZHBNPXEN-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 1004.6 nM (pChEMBL 6)
Descriptors: MW 524.62, ALogP 1.96, HBA 9, HBD 2, PSA 104.98, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1c(Br)cc(OC)c(OC)c1Br
InChIKey: FTAFLBDKDDVKGV-DTWKUNHWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ncn1
InChIKey: AEWLPODVJHBAPQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.87, ALogP 5.93, HBA 5, HBD 3, PSA 71.1, QED 0.31
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1OS(=O)(=O)CCCCCCCC
InChIKey: LAVAXGPTSBTVAF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.73, ALogP 6.24, HBA 8, HBD 0, PSA 116.95, QED 0.12
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-VIFPVBQESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CCCCCCNC(=O)n1ncc2ccccc21
InChIKey: HOWIORJEZUCUFG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 245.33, ALogP 3.17, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(=O)O)cc1)C(=O)O
InChIKey: ADCBPOFFPQYZOO-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.23, ALogP 0.45, HBA 5, HBD 5, PSA 158.15, QED 0.45
Compound (SMILES): Cc1cc(C)c2nc(CC(C)C)n(Cc3ccc(/C=C/CN4CCN(C(C)C)CC4)cc3)c2n1
InChIKey: DUTZUQGCTMPMBD-BQYQJAHWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.68, ALogP 5.33, HBA 5, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: GAUNASWANMMAEJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.37, ALogP 3.98, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(NC1CC1)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: LTIHBIHIFAPSMB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.77, ALogP 3.78, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIKey: AIORQXWESUEOLO-DPMMWBKBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.89, ALogP 3.85, HBA 4, HBD 3, PSA 109.46, QED 0.58
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: DHOXGBMDKCUQSL-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.38, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(OCC(COC(=O)c1ccc(O)c(O)c1)OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: NWAXOUXIEKITPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 500.41, ALogP 2.16, HBA 12, HBD 6, PSA 200.28, QED 0.15
Compound (SMILES): Cc1ccc2ncc(S(=O)(=O)c3cccc(F)c3)c(N3CCC(C)CC3)c2c1
InChIKey: GGNBFWLUDYXDDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 398.5, ALogP 4.75, HBA 4, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc(N3Cc4nc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: SPTTUQAMSUGZHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.6, ALogP 3.99, HBA 9, HBD 2, PSA 113.24, QED 0.42
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1
InChIKey: CAYJNBJPGBBDAS-WMZOPIPTSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.51, ALogP 2.29, HBA 5, HBD 3, PSA 127.32, QED 0.61
Compound (SMILES): COc1ccc2c(-c3ccnc(N)n3)c[nH]c2c1
InChIKey: UXLNLEOFOWUONW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccc(-c4cnc(-c5c[nH]c6cc(OC(F)(F)F)ccc56)[nH]4)c3)[nH]2)cc1
InChIKey: QKJJRVWABJXAAT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.46, ALogP 7.32, HBA 3, HBD 3, PSA 82.38, QED 0.22
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: XNWVPLWFFIGCKG-DHGKCCLASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of 6xHis-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 305.33, ALogP -0.44, HBA 6, HBD 5, PSA 124.62, QED 0.52
Compound (SMILES): O=c1cc(/C=C/c2ccccc2O)[nH]cc1O
InChIKey: XBKVQOPXBASBKS-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 21760 nM (pChEMBL 4.659999847412109)
Descriptors: MW 229.24, ALogP 1.96, HBA 3, HBD 3, PSA 73.32, QED 0.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)n1
InChIKey: WZGIFPDDGYOQGG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.48, ALogP 2.93, HBA 7, HBD 4, PSA 149.96, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: DQLHOGMKHODOSV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.84, ALogP 4.14, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)cc1
InChIKey: XSWJWWVDXNLZDV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 38160 nM (pChEMBL 4.420000076293945)
Descriptors: MW 543.49, ALogP 8.1, HBA 5, HBD 0, PSA 36.28, QED 0.22
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2c(F)cccc2n1-c1ccn(C)n1
InChIKey: KRXCQNKYYTXPBK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.42, ALogP 4.06, HBA 6, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): COc1cc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)ccc1CC(C)C
InChIKey: CKEABWRPTDPXLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.59, ALogP 5.21, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccccc4C(F)(F)F)cc3)c2)cc1
InChIKey: LBUQLVOCJPSGJT-OGGGYYITSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 837.89, ALogP 9.58, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: JZLDUGZOHRDLMR-MQEOCOHRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of biotin-labelled P4 peptide binding to MDM2 (25 to 109 residues) (unknown origin) by surface plasmon resonance method
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1494.67
Compound (SMILES): COCCc1ccc(OCc2cccc(B(O)O)c2)cc1
InChIKey: RABCYEGFKLWONK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.14
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)OCCC#N
InChIKey: CUGXLXTYORXILY-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 477.52, ALogP 5.9, HBA 8, HBD 2, PSA 144.95, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MJXPADHMIIVDLB-BETGVLFBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1034.28
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)c(F)c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: JCKCNGWRVGOVOL-KNQAVFIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.48, ALogP 2.84, HBA 7, HBD 5, PSA 115.74, QED 0.35
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: GMTIUIOUEZNLMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.31, ALogP 3.58, HBA 7, HBD 0, PSA 70.53, QED 0.47
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(Cl)cc2)cc1
InChIKey: QBWOOJYXKCSJKA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.92, ALogP 3.42, HBA 4, HBD 1, PSA 73.36, QED 0.81
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: YAJUREDVHDQEOI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.48, ALogP 2.33, HBA 6, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: WLNYBCNYRIJPAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 >= 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 562.54, ALogP 7.25, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): CCc1ccccc1Oc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: KMWQNJIFIIDBOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.56, ALogP 7.37, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): COc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1
InChIKey: KPBZIPBVCXKOPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.34, ALogP 4.25, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): COC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: SKRBTKGOMBZKFY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 446.52, ALogP 3.73, HBA 5, HBD 0, PSA 65.71, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NRLQKQCDACMYGN-BWNODLHQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1053.23
Compound (SMILES): COCCNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: PNZZVCKRLHBZKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.97, ALogP 5.44, HBA 6, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: FSWRFYJQOQFQCK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.23, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): C[C@H](NC1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IJVHSTGGRWQQQG-OYMPWHRTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lysine-N-methyltransferase activity using nucleosomes after 3 hrs in presence of SAM by AlphLisa assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.67, ALogP 2.59, HBA 10, HBD 5, PSA 160.02, QED 0.24
Compound (SMILES): COc1ccc(-c2c[nH]c(C(C)(C)N)n2)cc1
InChIKey: SDCXTUBNZMRVIX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.3, ALogP 2.28, HBA 3, HBD 2, PSA 63.93, QED 0.85
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1ccc(C#N)c(-c2ccc(F)cc2)n1
InChIKey: WNHWUMMOLAOQGT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 568.66, ALogP 3.51, HBA 9, HBD 1, PSA 113.89, QED 0.36
Compound (SMILES): Cn1c(=O)ccc2cc(N)ccc21
InChIKey: WGTBBJJGFRSXDZ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 174.2, ALogP 1.12, HBA 3, HBD 1, PSA 48.02, QED 0.61
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncccn4)C5)cn3)n2)s1
InChIKey: MEPCMJLUSQTDTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.65, ALogP 4.31, HBA 10, HBD 1, PSA 100.03, QED 0.43
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: GCJWCPYQXHZURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Br)cc1
InChIKey: AFBZFDDDWFHTLC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 342.19, ALogP 3.69, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIKey: GOHPECNXVXBRSI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cn2nc(-c3ccc4c(c3)OCCO4)oc2=S)CC1
InChIKey: JRAWDAGDLOVEPQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.53, ALogP 3.43, HBA 9, HBD 0, PSA 65.13, QED 0.56
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: LZCSSPZTUKRASV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.41, ALogP 3.5, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1cccs1.Cl
InChIKey: NKPTUWGARNSUGX-YECZQDJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.39, ALogP 3.79, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCCCC3)n2)CC1
InChIKey: FAFWJJGMZMOPIP-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.93, ALogP 3.85, HBA 7, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: OPVLILNLYPASRU-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCN(C)CC1
InChIKey: YASLYSYFZMRWKD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (357 to 445 residues) (unknown origin) using acetyl-histone H4 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.62, ALogP 2.34, HBA 7, HBD 1, PSA 89.09, QED 0.71
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCC#N)c1
InChIKey: GAOSHPHIDOGEFW-DYTRJAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.36, ALogP 2.69, HBA 7, HBD 0, PSA 90.14, QED 0.41
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: KWUFJAABZPUKTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.66, ALogP 5.81, HBA 5, HBD 2, PSA 94.46, QED 0.28
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccnc3Cl)c12
InChIKey: TXPTVBXMRUHLIX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.84, ALogP 5.29, HBA 4, HBD 2, PSA 79.12, QED 0.4
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)c(F)c1)N1CCOCC1
InChIKey: OIRBOBDCMVNWKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.38, ALogP 2.03, HBA 8, HBD 1, PSA 97.54, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: VAYHWGJKUOSHOE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.56, ALogP 4.66, HBA 5, HBD 1, PSA 54.04, QED 0.51
Compound (SMILES): O=CN(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIKey: NZEDFDJZWVWPFH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 1.94, HBA 8, HBD 1, PSA 125.82, QED 0.29
Compound (SMILES): CCCCCSc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GHMMZQPYFGKFIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.71, ALogP 5.59, HBA 5, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCNCC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: AJFJVTOWNDIWEZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.51, ALogP 3.61, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cncnc4)cc3n2)C[C@H](C)O1
InChIKey: YTUMHZNWOGDSNT-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 9468 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.52, ALogP 2.6, HBA 9, HBD 0, PSA 76.5, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MSYSXAOSMCNJKL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.35, ALogP 1.84, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: RTLKDFQWSQARBW-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic peptide from p53 residues 379 to 382 as substrate in presence of ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.4, ALogP 2.84, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CC[C@H](C)[C@H]2CC(=O)O)cc1
InChIKey: ZRPLJOGDSJGXEZ-OXJNMPFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.44, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C)c1O
InChIKey: ODRZQEOGZSKHFG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.9, ALogP 3.85, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UFMLHDFXJPNILM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 537.59, ALogP 3.22, HBA 7, HBD 4, PSA 147.48, QED 0.37
Compound (SMILES): COCCOc1ccc(C(=O)OC)cc1NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: NZDYBPFEUARSQN-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 29020 nM (pChEMBL 4.539999961853027)
Descriptors: MW 471.59, ALogP 5.23, HBA 6, HBD 1, PSA 83.09, QED 0.36