lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c[nH]c2cccc(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)c12
InChIKey: KNVUQBOOJFHZIJ-WEMVOSGRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 478.72, ALogP 8.13, HBA 3, HBD 1, PSA 45.33, QED 0.11
Compound (SMILES): COCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: JFQLIPWZEPTTQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 589.67, ALogP 3.54, HBA 10, HBD 1, PSA 113.02, QED 0.44
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: BQFXNUNECJNYCS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 723.76, ALogP 3.63, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCc2c(Br)cccc2C1
InChIKey: MPATVBPRTXLGRQ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.76, ALogP 5.95, HBA 4, HBD 0, PSA 50.5, QED 0.34
Compound (SMILES): C[C@H]1CN(c2cccc(OCc3ccc(CC(F)F)cc3F)n2)CCN1Cc1nc2c(F)cc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIKey: NCRNFYUQLNWKMP-CVDCTZTESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 627.64, ALogP 5.29, HBA 8, HBD 1, PSA 92.95, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)c1csc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: RAWLPJYOLNZDJO-ZWNOBZJWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.4, ALogP 2.04, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccccn1
InChIKey: SCTHYJQNPOWQLH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): COc1cncc(-c2cn([C@H](C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: BLQHZTVKQVIIIR-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): c1ccc(-c2cccc3ccccc23)c(NCCCn2ccnc2)c1
InChIKey: WAHGYTHWRMEQTR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.43, ALogP 5.21, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): Clc1cccc(Cl)c1-c1nc(Cc2nnn[nH]2)cs1
InChIKey: LPWWXLXUMOBUBE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.19, ALogP 3.22, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): O=S1(CCl)=N[Se]c2ccccc21
InChIKey: AJUXDBRRXKPYQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.61
Compound (SMILES): COC(=O)c1cccc(-c2cc(NCCOCCO)n3ncc(-c4ccccc4)c3n2)c1
InChIKey: RUHSZYQYPFDDPH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 95550 nM (pChEMBL 4.019999980926514)
Descriptors: MW 432.48, ALogP 3.27, HBA 8, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3F)cc2o1
InChIKey: ULPKRYYPVMQRFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(NC4CC(F)(F)C4)cc3OC)n2)c2ccccc21
InChIKey: GIASXNFZIKRCOM-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.54, ALogP 5.72, HBA 7, HBD 3, PSA 93.1, QED 0.27
Compound (SMILES): Cn1nc(C2CCC2)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIKey: DTGPKIURBJNZJE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 380.51, ALogP 1.17, HBA 6, HBD 0, PSA 67.67, QED 0.78
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1cc(Cl)ccn1
InChIKey: ZHQXKVUUNBKPPZ-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): COc1cc2c(cc1OCCCCCC1CCSS1)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: HHXJJQNMCWBKJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 539.81, ALogP 7.45, HBA 6, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: UCRHBKGNVOLRCV-GTCSNXPRSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4242.97
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCC(C)CC2)c1
InChIKey: FIBFEURZORNATE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C[C@H](Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-VIFPVBQESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)s3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)s1
InChIKey: NQANPIJKJJKYLV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.75, ALogP 7.5, HBA 5, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\SCC(=O)N2C2CC2)cc1
InChIKey: IJLZGGYRBOLFLL-OWBHPGMISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.39, ALogP 1.06, HBA 5, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1
InChIKey: AZWGYNPOHONFPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 160.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=c1ccc2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: RDVBGAJFYJUKPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: NXLBVAATGNTERQ-IPUSXSCGSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1539.62
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(C)cs1
InChIKey: NZRFAVOFEMTIOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(F)cc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: CSHJZSBQLXSLJO-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 668.67, ALogP 5.96, HBA 8, HBD 0, PSA 93.45, QED 0.2
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(N)cc2)nnn1C)c1ccccc1Cl
InChIKey: UEKMHRCZAALHIN-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.83, ALogP 4.03, HBA 6, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(-c3nnn[nH]3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: CHXFTIBRTMXPNL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 445.36, ALogP 1.65, HBA 9, HBD 1, PSA 120.58, QED 0.5
Compound (SMILES): Cc1nn(C)c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: MLFCQUNUVHPOTG-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.57, ALogP 4.39, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): Oc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: BYNUBBWBGHJHNP-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 20 to 30 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.7, ALogP 5.09, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(-c2coc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: PVXKFEFORZGSTL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 372.31, ALogP 4.28, HBA 6, HBD 2, PSA 92.52, QED 0.56
Compound (SMILES): O=C(c1ccc(S(=O)(=O)n2cncn2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SGRVXKVVVCRISE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.45, ALogP 0.87, HBA 8, HBD 0, PSA 101.29, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3cc4ccccc4cc3oc2=O)cc1OC
InChIKey: LFPOEIDJLWGBNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: OGONWZPDRLVZFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 601.64, ALogP 3.07, HBA 9, HBD 1, PSA 137.93, QED 0.48
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4ncccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: GXBOVOREBATSLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 965.1, ALogP 4.14, HBA 14, HBD 2, PSA 201.71, QED 0.16
Compound (SMILES): O=C(Nc1ccnc(C(=O)O)c1)c1ccc(Oc2ccccc2)cc1
InChIKey: BSRSLYZILWVGJK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 334.33, ALogP 3.82, HBA 4, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](N)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: FCUYAHDXEGMACQ-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.4, ALogP 3.09, HBA 6, HBD 1, PSA 78.73, QED 0.74
Compound (SMILES): NCCNCCCc1c(OCc2ccc(Br)cc2)ccc2ccccc12
InChIKey: IZUMROXBPJWJIH-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.36, ALogP 4.66, HBA 3, HBD 2, PSA 47.28, QED 0.5
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC(c4csc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: XIAMEVUKLHFZSA-KKIUXKEOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 680.21, ALogP 3.38, HBA 13, HBD 1, PSA 156.46, QED 0.39
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: TXVOIUCEBQSKQS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 773.22, ALogP 4.07, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(S(F)(F)(F)(F)F)cc3)cc2)c2c(N)noc2n1
InChIKey: ADJQYPIGLFZQBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 893.68 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.44, ALogP 7.08, HBA 5, HBD 3, PSA 106.07, QED 0.27
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)Nc1ccccc1F
InChIKey: RJBFLIFAJVOEIK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 415.54, ALogP 5.74, HBA 5, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)c1
InChIKey: PWPNKYGKMONOSA-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 524.71, ALogP 5.68, HBA 7, HBD 2, PSA 69.45, QED 0.34
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: SYVVVJFFDLCIAL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 4325.81 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.5, ALogP 5.77, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CCN(C)CC5)cn4n3)n2)C[C@@H]1F
InChIKey: FYIVXOGMERZMDV-UKILVPOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 625.75, ALogP 3.16, HBA 12, HBD 2, PSA 123.31, QED 0.39
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)CNC(c2cc(OC)cc(OC)c2)C3)CC1
InChIKey: IRNATAAMFZWNDJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 39.69 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.61, ALogP 3.86, HBA 5, HBD 3, PSA 91.93, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(C#CC(F)(F)F)cc12
InChIKey: NAWOESFIZJLAJJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.3, ALogP 5.05, HBA 3, HBD 3, PSA 75.38, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCNCC3)n2c1
InChIKey: BOEPNYVLQKJCIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 352.41, ALogP 2.42, HBA 4, HBD 1, PSA 49.64, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)c2c(N)noc2n1
InChIKey: VMIPUFIUAXSQEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.4, ALogP 4.12, HBA 6, HBD 4, PSA 143.37, QED 0.4
Compound (SMILES): O=C1CNC(C(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc4cnccc34)c2)CN1
InChIKey: YODGQQYDPMZTDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.89, ALogP 1.84, HBA 5, HBD 4, PSA 112.22, QED 0.49
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C(F)(F)F)cc2[nH]c1=O
InChIKey: SVTWSDMCQSOCOC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.27, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.45
Compound (SMILES): Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CCOCCOCCC(=O)N3CCN(Cc4ccc(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)cc4)CC3)CC2)c(F)c1
InChIKey: FMDDBGOPPLLVQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 993.16, ALogP 4.78, HBA 15, HBD 3, PSA 196.62, QED 0.08
Compound (SMILES): CCOC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: MWYKKBICWIVMDD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.37, ALogP 0.84, HBA 7, HBD 2, PSA 106.86, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)nc1
InChIKey: DXQAWNNVJUOKDR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.34, ALogP 6.87, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCc3ccco3)CCC(=O)N12
InChIKey: NGZPWAHMNHQLRP-FESMNKHTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 502.62, ALogP 4, HBA 4, HBD 1, PSA 86.1, QED 0.53
Compound (SMILES): O=c1c(N2C[C@H]3C[C@@H]2CN3)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: BZWLKRMQYDGOGL-QZTJIDSGSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 450.51, ALogP 2.1, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3cccs3)ccc3c2CCC3)c1
InChIKey: LCKPISAIEUTLIC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.55, ALogP 4.23, HBA 6, HBD 3, PSA 108.64, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)N(C)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: GYNZJLOMKOIPRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.52, ALogP 3.89, HBA 5, HBD 3, PSA 116.42, QED 0.38
Compound (SMILES): Cc1ccc2cc(C3CC(c4cccc(C(F)(F)F)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: IGUKRCUWCXNIBO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.88, ALogP 5.76, HBA 4, HBD 1, PSA 82.86, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cnc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIKey: WAGDSHAYFOLFFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey CV-1 cells incubated for 60 mins by TR-FRET assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 361.33, ALogP 2.14, HBA 5, HBD 1, PSA 103.68, QED 0.75
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C45CC6CC(CC(C6)C4)C5)[nH]3)oc12
InChIKey: YKEDAICFBCWJRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 621.75, ALogP 8.43, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: HWTMDEPAETVGMP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 537.64, ALogP 6.05, HBA 7, HBD 2, PSA 81.07, QED 0.25
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WMQYBZDRCBDZTM-KWDXPJCYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 410.26, ALogP 2.38, HBA 8, HBD 3, PSA 105.32, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cc([N+](=O)[O-])cc4[nH]ccc34)n2)cc1
InChIKey: DHERCNUSANCCDG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 217.42 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.38, ALogP 4.78, HBA 7, HBD 3, PSA 135.07, QED 0.27
Compound (SMILES): N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: NSCBTMRDKXAEOK-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): O=c1c(NCCN2CCCCC2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: ZVVHLLVEKDJBPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.82, ALogP 2.58, HBA 5, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5=CCCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: FBZGYUUFVPEPEF-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.69, ALogP 6.26, HBA 4, HBD 2, PSA 64.26, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: KQOUYKFBWWUWOZ-ANJVHQHFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 518.58, ALogP 4.51, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): Fc1ccccc1N1CCN(c2ncnc3sc4c(c23)CCNC4)CC1.O=C(O)C(F)(F)F
InChIKey: DQIVIPYUKGLQGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HUXDAWWSLTXURQ-GXFFZTMASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 575.42, ALogP 4.97, HBA 7, HBD 1, PSA 102.76, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: HWHHZTHVYFDJNK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 249.29, ALogP 2.83, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: LYXNHAOBRPZROO-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(Cc3nc4ccccc4[nH]3)c2C)ccc1O
InChIKey: WVAGXLODODUYSP-UFFVCSGVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.42, ALogP 1.99, HBA 8, HBD 3, PSA 130.31, QED 0.33
Compound (SMILES): COc1cc(C)cc(C)c1-c1ccc(N[C@@H]2CCCN(C)C2)nn1
InChIKey: KRTJNLHYJFZTIK-OAHLLOKOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in nigericin induced IL-1beta secretion preincubated for 1 hr followed by nigericin addition and measured after 3 hrs by HTRF method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.44, ALogP 3.28, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: PJWUQLPQVLGYDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 698.64
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CC4CCCC4C3)nc2cc1OCCCN1CCCCC1
InChIKey: YBPCFVKEPQWVJC-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 564.82, ALogP 5.44, HBA 8, HBD 0, PSA 57.2, QED 0.35
Compound (SMILES): COc1ccc2c(Oc3ccc(C(C)(C)C(=O)NO)cc3)ccnc2n1
InChIKey: ZLXIENWFWDANHL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.38, ALogP 3.21, HBA 6, HBD 2, PSA 93.57, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(C=C(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LKZKXPAQADQGMK-DNFNZZLOSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.33, ALogP 3.01, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4ccc(=O)oc4c3)n2)cc1
InChIKey: GSMZRRUWGFCZGZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.38, ALogP 4.5, HBA 7, HBD 2, PSA 106.35, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C1CCC(c2ccc3cc[nH]c3c2)C(=O)N1
InChIKey: NNPMWERZMWLRTG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: HBUMRFKWENFRGH-RDDKPOADSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.54, ALogP 3.96, HBA 4, HBD 2, PSA 87.07, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl
InChIKey: SCERMNQKGVVMCO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): Cc1ccc2cc(C(C)(C)O)c(O)c3c2c1[C@]1(CCC(C)(C)O1)O3
InChIKey: XOTDMODLEBQEEZ-HXUWFJFHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4 DBD fused human PXR LBD transfected in HEK293 cells incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.41, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)NO
InChIKey: UUKZNFKOTQMWDJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.58, ALogP 4.21, HBA 7, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): COc1ccc(Br)cc1-n1cc(NS(=O)(=O)c2ccccc2OC)nn1
InChIKey: IRKPLEYYYNJDLW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.29, ALogP 2.85, HBA 7, HBD 1, PSA 95.34, QED 0.63
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/CN(C)C)c2)n1
InChIKey: FOXAVMLHXSVFAW-JYLQPTBZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 596.74, ALogP 3.66, HBA 8, HBD 3, PSA 126.18, QED 0.17
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: YZOINUOSIPAGBE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 452.54, ALogP 2.89, HBA 8, HBD 2, PSA 105.82, QED 0.38
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(OC)cc(C(C)(C)CCCCCC)cc1OC
InChIKey: DBYPBEYOBRNGRC-PKTZIBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.63, ALogP 7.97, HBA 2, HBD 0, PSA 18.46, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N(C)CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SXFNMFXDSQCTET-JWHRTDHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2379.74
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ncc1CO
InChIKey: MLMQFSZLJLGHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.65, ALogP 5.9, HBA 9, HBD 2, PSA 137.44, QED 0.19
Compound (SMILES): Cc1cccc(-n2ccc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)c1
InChIKey: AITOXEKMTDEKRM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.51, ALogP 3.33, HBA 7, HBD 0, PSA 72.08, QED 0.49