lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: CRVZJAHEACFROL-TUXQBMJVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.69, ALogP 6.02, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: SOIXVDMTFRVKPR-CQKDAFNJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 896.03, ALogP 8.16, HBA 12, HBD 2, PSA 169.42, QED 0.12
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ZLBHXUMEHKLNDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 426.94, ALogP 4.74, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1OC
InChIKey: VLQWTIZEFJDBDQ-ANYOKISRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 563.75, ALogP 7.09, HBA 7, HBD 2, PSA 89.55, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: OOXJOYOKCIHZDO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.8, ALogP 4.38, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): CCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
InChIKey: GYHOBWKIVVUPHI-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 598 residues) expressed in Escherichia coli BL21 DE3 by flourescence quenching assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.45, ALogP 7.18, HBA 1, HBD 1, PSA 20.72, QED 0.3
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4c3)cc2)C1
InChIKey: QSNAMJCLIIQNPP-VWLOTQADSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.54, ALogP 4.78, HBA 5, HBD 1, PSA 76.52, QED 0.43
Compound (SMILES): O=C(O)c1cc2c3ccccc3c3cc(C(=O)O)c(=O)oc3c2oc1=O
InChIKey: QSWXFGCBRFIKCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.25, ALogP 2.45, HBA 6, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1OC
InChIKey: ZJPUAGXHNJOWSK-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.66, ALogP 6.04, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(F)c(Cl)c2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: ZPRZEGWDRRKGCO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.93, ALogP 4.04, HBA 7, HBD 3, PSA 115.9, QED 0.36
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/c2cc(=O)c(O)co2)cc1
InChIKey: WYMYKRDKPZZQCA-DHZHZOJOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.42, ALogP 3.63, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccccc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: LVOZDVLPIJSBNF-VNUFCWELSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 580.77, ALogP 5.35, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): CCc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: YNDQMKBAYRFBMW-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.5, ALogP 3.98, HBA 5, HBD 4, PSA 117.34, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc(OC)c2)nc(-c2cn(C)nn2)c1
InChIKey: QZSSCYPZAVNPSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 2.23, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIKey: RJLFFORRWAKCPP-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 403.47, ALogP 3.34, HBA 7, HBD 2, PSA 96.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: AEHZLLUTPCJFHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(o1)-c1ncnc3cc-2sc13
InChIKey: YHBLEBHGDWHESZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 389.73 nM (pChEMBL 6.409999847412109)
Descriptors: MW 519.56, ALogP 4.07, HBA 9, HBD 2, PSA 136.31, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
InChIKey: IZDPDUJOLKDUOB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 509.55, ALogP 2.47, HBA 8, HBD 0, PSA 105.17, QED 0.54
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ULQDDVLXSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3cccnc3)cc12
InChIKey: CPJVLZDDECEONQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 266.3, ALogP 3.03, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1cc(-c2ccncc2)c2c(ccc3[nH]ncc32)n1
InChIKey: AQBNCJIJBNRHMN-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 380.33, ALogP 4.58, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): Oc1ccc(Cl)cc1-c1nnn[nH]1
InChIKey: XSNIHEDBRUIXEU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.6, ALogP 1.23, HBA 4, HBD 2, PSA 74.69, QED 0.72
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)(CC1)CC2
InChIKey: NWKUBTQEYKTRNT-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.94, ALogP 4.07, HBA 7, HBD 3, PSA 121.08, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(C(=O)NC4CCNCC4)coc3c2)cc1
InChIKey: ZUYAELFLGQDDJG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.5, ALogP 4.88, HBA 3, HBD 2, PSA 54.27, QED 0.68
Compound (SMILES): CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: CKZLNCWDRQNNEQ-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 525.65, ALogP 3.8, HBA 5, HBD 3, PSA 103.43, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: VPAVKZJYIQXFHA-VXKWHMMOSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 443.61, ALogP 3.42, HBA 5, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIKey: PXVMFIYXYKYNCY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4.737 nM (pChEMBL 8.319999694824219)
Descriptors: MW 684, ALogP 6.48, HBA 9, HBD 1, PSA 134.03, QED 0.14
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCCNC3)n2)cn1
InChIKey: QSXWOLHIAYKFGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.37, ALogP 2.92, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Br)ccc32)cc1
InChIKey: JPJFUWDPIOTPKO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.22, ALogP 3.05, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
InChIKey: ZTVMJVCYGUPZPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.56, ALogP 2.52, HBA 8, HBD 3, PSA 131.09, QED 0.54
Compound (SMILES): C[C@H]1[C@@H](OC(=O)c2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: IVNNTQUXZBPDJI-TVTIKPGJSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 388.46, ALogP 4.05, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): COc1ccc(OC)c(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIKey: SIGJOOSRQUTZMP-MAUKXSAKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.4, ALogP 3.21, HBA 6, HBD 1, PSA 61.2, QED 0.68
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)C3CCN(C(=O)c4cccc(O)c4)CC3)cc2)cc1
InChIKey: YPZDPDZKKDUSCW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.56, ALogP 5.59, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C(F)(F)F
InChIKey: GRVQSTRXZRKTNE-GGYWPGCISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.72, ALogP 8.1, HBA 6, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2O)CCCCC3)cc1
InChIKey: NFFGSYGLXBWSQG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 5.21, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccccc12
InChIKey: WQBPRTUBQKFRKZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 189.21, ALogP 2.26, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CCC2
InChIKey: PQNWUOCGVAIJME-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIKey: LMVCGMIGVKSDEQ-LHDPSMIPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.95, ALogP 6.05, HBA 4, HBD 2, PSA 70.06, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2cc(OCc3ccccc3)ccc2C[C@@H]1C(=O)O
InChIKey: HQWLTGGKPOTICP-LBFGMRFUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1633.92
Compound (SMILES): Cc1c(Cl)c(O)cc(O)c1C(=O)OCCCCCCCCCCCCCCBr
InChIKey: WAPAKDMWMUKMLI-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.87, ALogP 7.29, HBA 4, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CCOc1ccccc1CN(OC)C(=O)CSc1c[nH]c2cccc(Br)c12
InChIKey: FSFLGRDOGLYDFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.37, ALogP 5.01, HBA 4, HBD 1, PSA 54.56, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1CSCC2
InChIKey: SBOVJARVFURIBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.49, ALogP 4.56, HBA 8, HBD 1, PSA 107.51, QED 0.66
Compound (SMILES): N#Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: VRYOBPRJWVLDRZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.3, ALogP 2.78, HBA 3, HBD 2, PSA 81.57, QED 0.9
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: NBKIZNXEIOPCLM-MEBBXXQBSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.36, ALogP 2.66, HBA 5, HBD 2, PSA 90.38, QED 0.86
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCCC2
InChIKey: KJLCMEJEGPBNIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.06, ALogP 4.22, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(C3=CCCO3)nn12
InChIKey: NFAAYDFVQROIHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of A2aR (unknown origin) expressed in HEK293 cells incubated overnight by dual luciferase reporter assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 339.36, ALogP 1.22, HBA 9, HBD 3, PSA 123.48, QED 0.63
Compound (SMILES): COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: GJSZIRGDKVNMQC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.41, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: YKADKSRKZLMZJU-WVAWQSHUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1588.54
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: PQQBYPYGLNGRMA-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 4.73, HBA 5, HBD 2, PSA 98.76, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: LYHKPGCMTCWLDN-XLJSIVTLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1047.3
Compound (SMILES): CCOC(=O)[C@H]1CCCC2C(=O)CC(=O)C=C21
InChIKey: WIPYRCIHPLSISO-AXDSSHIGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 236.27, ALogP 1.43, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(Nc2ccccc2)n1
InChIKey: FDDSVPRLHYUMHF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 305.26, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccc(-c3ccccc3)cc2)CCP1(=O)O
InChIKey: XKEWZZHDFCZESH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.46, ALogP 3.39, HBA 4, HBD 3, PSA 103.86, QED 0.45
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3cccc4ccncc34)c2C)no1
InChIKey: TUCRDTBTDYOTQV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 4.25, HBA 4, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(Br)cc32)cc1
InChIKey: DRRLJOKIKTUNLL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.27, ALogP 3.91, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)n2c3ccccc3c3ccccc32)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: NRMAIIYBLXTPGE-FYARLHMPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 646.74, ALogP 4.56, HBA 7, HBD 3, PSA 131.06, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: CFLAUADCAKQMJD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 648.6, ALogP 5.29, HBA 9, HBD 1, PSA 96.36, QED 0.43
Compound (SMILES): Cc1cc(C=O)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1CCCC2
InChIKey: VNUQSBCPXVTJRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.45, ALogP 4.59, HBA 7, HBD 1, PSA 100.79, QED 0.63
Compound (SMILES): Brc1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: MNCXVBFGULMEOC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.23, ALogP 4.65, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): O=C(c1ccc[nH]1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: CWDXCSJQTCTPSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.84, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)C(C)C)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: XSUXAGJKCNZXRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.49, ALogP 2.32, HBA 4, HBD 1, PSA 71.41, QED 0.8
Compound (SMILES): O=C1NCc2c1cc(NCCCc1ccccc1)cc2-c1cccc(O)c1
InChIKey: HDHZLHLPPIORND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.44, ALogP 4.35, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4ccn(C)n4)c3)cc2C(F)(F)F)CC1
InChIKey: SIMHYJSDPAPVBS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 5149 nM (pChEMBL 5.289999961853027)
Descriptors: MW 528.58, ALogP 4.39, HBA 6, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(C2)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: KLEVNQJHKVQAHA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 634.57, ALogP 4.9, HBA 9, HBD 1, PSA 96.36, QED 0.45
Compound (SMILES): COc1ccc(-c2cccc3c2OCCO3)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: WJOAFRVGQQUAHR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 453.45, ALogP 3.48, HBA 7, HBD 2, PSA 109.68, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cncnc2)cc1
InChIKey: KLKVWPPBTJXTKP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 9193 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.47, ALogP 3.88, HBA 6, HBD 2, PSA 86.77, QED 0.53
Compound (SMILES): CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: QQICDAPFTVTGQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 480.63, ALogP 4.41, HBA 6, HBD 0, PSA 44.98, QED 0.42
Compound (SMILES): Cc1cccn2c(-c3ccc(-c4cnn(C)c4)s3)cnc12
InChIKey: VPHHKPZQCBCAPX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.38, ALogP 3.77, HBA 5, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: DPXDRRQZBBHHIJ-IWHOLSSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1921.45
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4ccc(-c5ccoc5)s4)n3c2)cn1
InChIKey: WACKVOZPFGNXMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.42, ALogP 4.72, HBA 6, HBD 0, PSA 48.26, QED 0.47
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: CBJYWCKBVPZZQG-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 392.39, ALogP 2.71, HBA 8, HBD 4, PSA 110.58, QED 0.61
Compound (SMILES): Cc1ccc(CNc2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)cc1
InChIKey: SQZSVLHGQRBXGL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.94, ALogP 5.85, HBA 4, HBD 2, PSA 63.49, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: HIHITZUYLBWQEI-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 520.72, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COCc1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: SQJNNIBBPHSQKJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.88, ALogP 5.02, HBA 6, HBD 0, PSA 57.13, QED 0.49
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)c2)ncc1C(F)(F)F
InChIKey: XHUFMWBEWOLWRV-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.35, ALogP 2.29, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cn1
InChIKey: DNJSHEXKCZPGIW-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.33, ALogP 2.08, HBA 6, HBD 1, PSA 89.77, QED 0.75
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc5ncccc5c4)CC[C@]3(C)CC[C@]12C
InChIKey: RHVBWVIBARVMAL-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 634.82, ALogP 8.34, HBA 6, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): O=C(Nc1cncc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: VKIJTFYGLUKRHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.59, ALogP 3.47, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: MFSQJGPHXRHOPR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.57, ALogP 4.44, HBA 5, HBD 0, PSA 48.38, QED 0.57
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: HVNGCTGGIDKJPG-BPLFTIAKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 612.73, ALogP 2.96, HBA 6, HBD 3, PSA 129.37, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)c1nc2cc(O)c(O)cc2s1
InChIKey: FFGJWZOEILCTNT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCCC3)c3cccc(F)c3)ncnc12
InChIKey: ROPCWFYJUONUHM-GOSISDBHSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.44, ALogP 3.12, HBA 5, HBD 2, PSA 84.14, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: IOLJBJRQTKITOQ-PRQIPAFMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2125.37
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCC3.Cl
InChIKey: SUNDVMGTAUNIFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cn1c(SCCCCCC(=O)NO)nnc1-c1ccncc1
InChIKey: AFDWKBVQIOSZLN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.41, ALogP 2.04, HBA 7, HBD 2, PSA 92.93, QED 0.33
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CCC3)sc2c1
InChIKey: FPDSGVRAVXMPDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.42, ALogP 4.41, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CC)c(=O)oc3c2)CCCCC1
InChIKey: ZCZSERDMKCPJAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.45, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): COc1ccc2[nH]c3cc[n+](C)cc3c2c1.[I-]
InChIKey: BFNZZJUMQUNABL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 213.26, ALogP 2.15, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CC(F)(F)C2)nn1C1CCCC1
InChIKey: RHQAUFANQUICQB-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.71, ALogP 4.96, HBA 7, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
InChIKey: JOWZBTCWJHFAQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1
InChIKey: GEXQOWXUUAFSOV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 453.5, ALogP 6.45, HBA 5, HBD 1, PSA 53.94, QED 0.33
Compound (SMILES): COc1cc(CNC(=O)CNC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)cc(OC)c1
InChIKey: ILGLMASKRDRMIM-BJKOEGOMSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 905.07, ALogP 2.62, HBA 10, HBD 11, PSA 287.9, QED 0.02
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4ccc(CC(=O)O)cc4)CC3)cc12
InChIKey: QLNOLJCTACMNDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.51, ALogP 5.3, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ABBKSBSRUZCRJR-SJWJVQBYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3372.73
Compound (SMILES): O=C(O)c1ccc2c(=O)c3c(Cl)cccc3oc2c1
InChIKey: HVNIYRBLTIFYAJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ccccc3)c2cc1OCCOC
InChIKey: VRAKSDLCXRKMGM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.51, ALogP 2.81, HBA 11, HBD 0, PSA 106.3, QED 0.25