lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RUVCUCQKAWYQMQ-HQBANKMBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.219 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3929.33
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: DAUDXPVXEQTMAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.37, ALogP 2.86, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: OSCISYXQNMXGKF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 365.43, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCC(C2CCCCC2)CC1.Cl.Cl
InChIKey: XSJXZFDLZKRQBP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.54, ALogP 4.6, HBA 3, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): COc1cc2c(c(OC)c1)CNC(c1ccccc1)C2
InChIKey: IDCWPDHOMGQTSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.34, ALogP 3.09, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCOC(=O)[C@H]1C2CCC([C@H]1C(=O)Nc1ccc(Br)cc1)C21CC1
InChIKey: RMNDANQOTXFSMO-FJBKBRRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.29, ALogP 4, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nccc3[nH]2)cc1
InChIKey: BLAQNWCXOYMYRL-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1CCC1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: TULRUWCTPHSINA-LSOMNZGLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.39
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccc(O)cc2s1
InChIKey: WPGFKFKSFWWDOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 290.39, ALogP 3.31, HBA 4, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccc(Br)cc2)CC1=O
InChIKey: KRACEWWJVZMMRR-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.27, ALogP 2.5, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: XHKXWQLRXVAFJK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 717.74, ALogP 1.92, HBA 11, HBD 3, PSA 190.24, QED 0.23
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c(F)c1
InChIKey: GYWUGOJRWNXSRG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 21.81 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.09, ALogP 6.87, HBA 3, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): Cc1cn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CCC2
InChIKey: IZLGNCMIDPMWEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-n4ccnc4)cc3)nn2)cc1F
InChIKey: OOIDUXTUUBEBTP-OZYANKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 11.62 nM (pChEMBL 7.929999828338623)
Descriptors: MW 392.41, ALogP 3.38, HBA 6, HBD 1, PSA 60.56, QED 0.55
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2cn(-c3ccccc3Cl)nn2)cc1
InChIKey: WUUUUTNXBTVXPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.91, ALogP 4.97, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: BBLJBMCWEICNEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 481.69, ALogP 7.8, HBA 4, HBD 3, PSA 79.62, QED 0.14
Compound (SMILES): CCc1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: KVTNZOVWMWHYGV-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 337.38, ALogP 2.85, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4ccccc4C(F)(F)F)ccc3c2C)cc1
InChIKey: RECOZDBMZMGNDN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 601.55, ALogP 5.64, HBA 8, HBD 4, PSA 160.93, QED 0.2
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3ccc(F)c(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: VKWIHMTWSHPULS-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.62, ALogP 5.26, HBA 6, HBD 0, PSA 80.56, QED 0.29
Compound (SMILES): O=c1ccc2c(N[C@H]3CC[C@H](CP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: JHJHFLLSUJWIHB-MGCOHNPYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 338.3, ALogP 1.47, HBA 5, HBD 4, PSA 128.2, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C(=O)CCC3)cc1
InChIKey: KXFHZVBCVGZDRX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.37, ALogP 3.47, HBA 4, HBD 2, PSA 71.33, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccco4)n3c2)cc1)N1CCOCC1
InChIKey: OWXKIXPMTVEDCR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 252.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.41, ALogP 3.73, HBA 5, HBD 0, PSA 59.98, QED 0.55
Compound (SMILES): COc1ccccc1/N=N/c1cc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cnc1OC
InChIKey: FBTBNXNGZHLTOI-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 17.36 nM (pChEMBL 7.760000228881836)
Descriptors: MW 485.54, ALogP 5.99, HBA 9, HBD 0, PSA 100.31, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: KFJBLCMRIBTFDK-TUAOUCFPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 327.5, ALogP 1.95, HBA 6, HBD 3, PSA 58.36, QED 0.59
Compound (SMILES): COc1cc(Br)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: BWWDVYDIORRFFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.38, ALogP 4.96, HBA 6, HBD 0, PSA 63.22, QED 0.5
Compound (SMILES): O=C(CCO)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(O)cc1
InChIKey: OITNOFIJLQANTO-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 1.15, HBA 5, HBD 5, PSA 118.89, QED 0.48
Compound (SMILES): COc1cc(C(F)(F)F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: BUBHFTYLIBVJNF-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 594.67, ALogP 5.58, HBA 5, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YHLRNCOOANDVPL-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 384.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.68, ALogP 0.99, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MMLADKNFJYWPPD-JNNGBPQHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.217 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3996.48
Compound (SMILES): O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1cccc([N+](=O)[O-])c1
InChIKey: IZZHNAVDZOKCJY-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.36, ALogP 2.47, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): C[C@H](C[C@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: STDLDNSJNOVMBK-NVXWUHKLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(N3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by enzyme addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.47, ALogP 2.52, HBA 7, HBD 4, PSA 151.26, QED 0.22
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccc([N+](=O)[O-])cc4)s3)cc2)S1
InChIKey: ZBGSNAQGWBATBG-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 499.56, ALogP 4.31, HBA 10, HBD 2, PSA 144.19, QED 0.16
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1C
InChIKey: LYUFGKGLXWIYOL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.58, ALogP 5.42, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@H]1CCCO1
InChIKey: MSFOIQNYTTYSCY-ZKXHCYTNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 623.72, ALogP 4.12, HBA 7, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncc(Cl)cn2)s1.O=C(O)C(F)(F)F
InChIKey: KHRNWMOJHRXCMZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 572.16, ALogP 6.23, HBA 8, HBD 1, PSA 106.84, QED 0.24
Compound (SMILES): CCCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: NHXPDCZIJAVTAO-SFTDATJTSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.66, ALogP 4.6, HBA 5, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CC(=O)Nc1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: ZPROLVPYRKGCNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.4, ALogP 2.56, HBA 5, HBD 1, PSA 68.92, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2[nH]c(-c3ccco3)nc12
InChIKey: IDHOYORMDSDHSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 507.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 267.25, ALogP 2.46, HBA 6, HBD 2, PSA 106.76, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
InChIKey: ONYDOUQLFUMDET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 711.76, ALogP 4.25, HBA 11, HBD 2, PSA 152.92, QED 0.21
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCCC(=O)O)OC2
InChIKey: GRTSCGLRIUWCDM-MKVSTSQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.51, ALogP 2.07, HBA 6, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cc[nH]n2)n1
InChIKey: DBLFZOYAMXZIIS-LLVKDONJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.46, ALogP 1.2, HBA 8, HBD 2, PSA 113.1, QED 0.8
Compound (SMILES): COCCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: LKUNKFVNXFFCES-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 528.49, ALogP 3.05, HBA 8, HBD 2, PSA 128.36, QED 0.38
Compound (SMILES): Cc1ccncc1N1C(=O)N[C@@H](CC2CCCCC2)C1=O
InChIKey: BLHVXYJNCGYOAT-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 287.36, ALogP 2.79, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2)c2c(N)n[nH]c(=O)c21
InChIKey: SBBJRGHMVLBPFG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 2.52, HBA 6, HBD 2, PSA 109.9, QED 0.53
Compound (SMILES): O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIKey: KUSXZGOFPSNVOW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.92, HBA 4, HBD 5, PSA 114.45, QED 0.41
Compound (SMILES): CN(C)CCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: UNFXVABPAXQGNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.51, ALogP 5.65, HBA 3, HBD 2, PSA 52.64, QED 0.37
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4cccc5cccnc45)CC[C@@H]32)N1
InChIKey: YESIVTWYBVBRIX-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.51, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2O[C@@H](C)Cn2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: PUGBLHGLBHMIRO-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.5, ALogP 4.49, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): Cc1c(-n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WHFBWYFJWAZUEF-SGEDCAFJSA-N
Target: Sterol 24-C-methyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74198
Assay: Inhibition of recombinant Candida albicans SC5314 Erg6 methyltransferase activity using zymosterol as substrate incubated for 15 mins followed by substrate addition by liquid scintillation counter analysis
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 517.45, ALogP 6, HBA 6, HBD 0, PSA 44.22, QED 0.29
Compound (SMILES): NC(=O)/C(=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIKey: JFBAVWVBLRIWHM-MLPAPPSSSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.3, ALogP 3.26, HBA 6, HBD 1, PSA 99.58, QED 0.51
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCBr)cc3)nc3ccccc3c2[nH]1
InChIKey: QGTBWMMTJZRZBV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.62, ALogP 10.02, HBA 3, HBD 2, PSA 53.6, QED 0.09
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cccnc12
InChIKey: SDAWLASLQATTNQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.47, ALogP 2.63, HBA 9, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(B(O)O)cc3)ncc21
InChIKey: YVZIIENKJMMGCO-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 375.2
Compound (SMILES): Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIKey: LXVFWKZFKJJWAG-ZNCZZGRESA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 749.93, ALogP 4.49, HBA 9, HBD 3, PSA 173.1, QED 0.38
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2cccc(C)c2)c2ncn(C(C)C)c2n1
InChIKey: IAQVCGQJJMTIMM-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.54, ALogP 3.94, HBA 7, HBD 3, PSA 87.89, QED 0.45
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ncnc5c4)n3)ccc2nn1C
InChIKey: LMIPCDJYZXYYLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 493.62, ALogP 4.59, HBA 9, HBD 1, PSA 87.89, QED 0.38
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)c(O)c1
InChIKey: WYUBYHGDUPOTPG-SOFGYWHQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 384000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C2=CCCN(C(=O)N(C)c3ccc(F)c(Cl)c3)C2)n1
InChIKey: ADTGMEAIJVHTLV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.83, ALogP 5.55, HBA 2, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CC(F)(F)CC[C@H](NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)C(O)c1cccc(F)c1)C(=O)C(=O)NC1CC1
InChIKey: VACHPPDJKXPTBH-LGTSYYJHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 551.61, ALogP 3.18, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CN1CC=C(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIKey: OZDRVJWAQWWWQQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.53, ALogP 5.77, HBA 4, HBD 3, PSA 72.63, QED 0.3
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)C(O)CP(=O)([O-])O.[Na+]
InChIKey: QLPUCJLFYDGUFA-XCMKYYOMSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 289.18, ALogP -3.54, HBA 7, HBD 7, PSA 178.99, QED 0.1
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(NC4CC5(CCNC5)C4)nc4ccsc34)c[nH]c12
InChIKey: KNNCVZWOVBDOPR-PJHURSRJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.54, ALogP 4.64, HBA 6, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): O=C(NCc1ccc(O)c(F)c1)N1CCC(CN2CCc3ccccc32)CC1
InChIKey: FGELQLYSYCCROF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measured after 1 hr by FRET analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.47, ALogP 3.52, HBA 3, HBD 2, PSA 55.81, QED 0.85
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
InChIKey: JUECBKYSEHTWTO-UCQKPKSFSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant human SHIP2 (418 to 884 residues) using PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV/visible microplate spectrophotometric analysis
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: AZBVXAVQXYAGRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 247.73 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477.01, ALogP 6.62, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): Cc1cc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)sc1C(=O)O
InChIKey: LTSOBYXPCKLBMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.31, ALogP 6.24, HBA 4, HBD 1, PSA 59.3, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)cc1
InChIKey: FBXXIZAAUJYBTO-OAQYLSRUSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.45, ALogP 3.75, HBA 4, HBD 3, PSA 93.03, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2(F)F)cc1
InChIKey: WTUQGRKGDHQFPP-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.35, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: AFIVIJNXEOXBIQ-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.42, ALogP 4.95, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C(F)F)C4)cn4ccnc34)c2)C[C@H](CC#N)C1
InChIKey: CQJNVVBDDJGGGZ-LPYGGDLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.64, ALogP 4.8, HBA 8, HBD 1, PSA 104.14, QED 0.33
Compound (SMILES): Cc1cc(C)cc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c1
InChIKey: XPEFVWKOHBWSRM-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccsc3)cc2)C(=O)N1
InChIKey: CPKAHGILFAKKLG-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.39, ALogP 2.63, HBA 5, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XKHIUYOJVKAQOB-UOIYDVPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-NRFANRHFSA-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 plus luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): CCCc1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: ZCHYBOLTFUVTGH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 367.43, ALogP 2.7, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): CSc1nc(C)cc(N2CC3(CC3)c3cnc(NC(C)=O)cc32)n1
InChIKey: DAEHQGURMDTNHJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 341.44, ALogP 3.04, HBA 6, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)cc1C
InChIKey: MHZNIZOKJLRXCU-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.62, ALogP 6.6, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HBDLNHYMGCKKMZ-JFCPLWNOSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 790.05, ALogP 3.57, HBA 11, HBD 7, PSA 187.4, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: MBWDNCFTSFBVMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 567.2 nM (pChEMBL 6.25)
Descriptors: MW 530.56, ALogP 5.66, HBA 7, HBD 2, PSA 111.67, QED 0.24
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
InChIKey: MUCGORISTAVVJD-YVLHZVERSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 39320 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.44, ALogP 3.86, HBA 8, HBD 0, PSA 108.21, QED 0.37
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: RKXBOYRQFZRSIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 381.73 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.59, ALogP 6.36, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4ccnn4C)c(C=O)nc23)ncc1C#N
InChIKey: FGIQCFVMFHMCRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 458.48, ALogP 2.36, HBA 10, HBD 2, PSA 139.75, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)ccc1F
InChIKey: KCXCNGRJBXGWKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.87, ALogP 5.13, HBA 5, HBD 3, PSA 80.04, QED 0.58
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: CMRWLYLCXJHAMP-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.45, ALogP 3.98, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): CC#C[C@H](C)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: XXDSWZGTJRNCFS-WOGXIUBCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.5, ALogP 4.96, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Clc1ccc2c(c1)N(CCC1CCNCC1)c1ccccc1O2
InChIKey: FAAYNSPZJRWJJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.84, ALogP 4.97, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=CC(=O)NC5=O)C[C@H]5O[C@]54[C@]3(C)OC(=O)C[C@@H]12
InChIKey: JJYZQYADYGJYFC-HLLCGYOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced IL-1beta level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 469.53, ALogP 2.36, HBA 7, HBD 1, PSA 111.3, QED 0.36
Compound (SMILES): Cn1c(=O)cc(OCC(=O)Nc2ccc(F)cc2)c2ccccc21
InChIKey: GPNXZYUZUHPXAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 25748 nM (pChEMBL 4.590000152587891)
Descriptors: MW 326.33, ALogP 2.7, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4cccc(F)n4)cc3)nc2n(CC2CC2)c1=O
InChIKey: NOQWCXKIMBYHSU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.55, ALogP 4.3, HBA 8, HBD 1, PSA 86.74, QED 0.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CO
InChIKey: NENXVTSQHXVLQX-IZEXYCQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 657.82, ALogP 3.68, HBA 7, HBD 4, PSA 143.13, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)(C)C)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: DSAADMRBEXHXPK-ZEQHVHRHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1868.13
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: FPXJLHLNHWZWNA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 31.12 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.44, ALogP 3.28, HBA 4, HBD 0, PSA 49.85, QED 0.75