lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3ccccc3OC)nn2)cc1
InChIKey: SOAUSKPQBWIPMM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.35, ALogP 2.79, HBA 6, HBD 0, PSA 66.24, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)CC1
InChIKey: SVUXNRMPGICIBQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 642.19, ALogP 4.87, HBA 7, HBD 0, PSA 105.69, QED 0.31
Compound (SMILES): CO[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: BDVRJCQREJAPSI-ATZDWAIDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.93, ALogP 4.53, HBA 6, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C1CC1
InChIKey: UEGBRIVKSSCZKO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 27.84 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.39, ALogP 3.44, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: FOEOCRRNIABZBJ-WTTOMSIPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1169.4
Compound (SMILES): COC(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: TUTGNQMQDNHSIK-VWLOTQADSA-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 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 588.71, ALogP 3.87, HBA 7, HBD 3, PSA 128.89, QED 0.29
Compound (SMILES): O=c1cc(O)cc(CCc2ccc(OC(F)(F)F)cc2)[nH]1
InChIKey: VTVJRBOJHDJNCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.25, ALogP 2.76, HBA 3, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(NC4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LGICVDGDWJJCIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by HotSpot assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 527.42, ALogP 3.45, HBA 7, HBD 2, PSA 122.27, QED 0.52
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC2
InChIKey: YJAYWUNPQDWTHM-SDJYVDRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 944.53, ALogP 7.91, HBA 9, HBD 6, PSA 193.42, QED 0.09
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: ATWJOSDBVRWRHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.55, ALogP 4.57, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DRRCLPRPNIMFKT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 867.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12CCN(Cc1ccc(Cl)cc1Cl)CC2
InChIKey: ZUPBZHPHEAGSSY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 451.4, ALogP 6.07, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B(O)O
InChIKey: WAODZKSACVYCRN-FQEVSTJZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 468.29
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1
InChIKey: UXVJIAIJNAFPES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 725.98, ALogP 5.53, HBA 9, HBD 2, PSA 107.84, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B(O)O
InChIKey: IGFFHJGCUWZRKD-SVBPBHIXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)c3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JMRCKNYZVBEWCU-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.38
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: DFTHVIQRRSAPMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.59, ALogP 5.56, HBA 7, HBD 2, PSA 112.25, QED 0.21
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n([C@@]13C[C@@H]4C[C@@](C)(C[C@@](C)(C4)C1)C3)c(=O)n2C
InChIKey: RZFHVEYPBJNOQM-JRBPCRLRSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.64, ALogP 4.68, HBA 9, HBD 1, PSA 95.45, QED 0.44
Compound (SMILES): COc1ccccc1C1OCCN(C2CCC(C(=O)O)CC2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LDNREUHLLJFOIG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(O)CCCCC3)C[C@@H]21
InChIKey: KONXKYODPVUNQU-WOYTXXSLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.52, ALogP 0.37, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)NC[C@@]3(C4CC4)NC(=O)NC3=O)c2)cc1
InChIKey: CXHVECIJQZUEQV-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.42, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): COC(=O)[C@@H](CCCCN)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: RSTDFWAADKCXJV-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.49, ALogP 3.18, HBA 5, HBD 2, PSA 86.35, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(N)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: JHKSWNQMNVDRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.64, ALogP 3.95, HBA 8, HBD 2, PSA 124.9, QED 0.33
Compound (SMILES): CCN1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIKey: CVFHSGHHMAQVML-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 304.14, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at HA-tagged human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)NC(CO)(CO)CO)CC[C@]3(C)CC[C@]12C
InChIKey: MSWOGUGQMOVACV-JSJVQHDDSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.76, ALogP 4.38, HBA 6, HBD 6, PSA 139.12, QED 0.29
Compound (SMILES): Cc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: PRPIMVRRDQJEOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 229.28, ALogP 2.17, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: AQSSIFXEUWJHSP-HBBODORLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 4827.54
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: MOMWKZXTQZEWBK-PRVCUHQGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1068.31
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(NC(=O)COc3ccc(Cl)cc3)(C1)C2
InChIKey: FCGILYFJVFIWMP-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.31, ALogP 3.36, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CCc1oc2cccc(Br)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: LEJVHYUYHYCFLJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 596.98, ALogP 5.9, HBA 3, HBD 1, PSA 50.44, QED 0.3
Compound (SMILES): Cc1nnc2c(NCCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: AHHMWQPDJMNSQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 3.69, HBA 7, HBD 2, PSA 93.44, QED 0.6
Compound (SMILES): C/C=C/C(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: PYNQLGPZGKLENF-XBXARRHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 476.6, ALogP 5.15, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cn1
InChIKey: WFTDXDASUJZKMW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.33, ALogP 3.83, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCN(c4ccc(-c5cc(F)cc(Cl)c5)cn4)CC3)cc2N1
InChIKey: CPZRRRYZBJJMPJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.9, ALogP 4, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc2ccccc12
InChIKey: GEPZSHAESGOCGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)CC1
InChIKey: MUCIKEBGJHYZHX-WPDBWTOCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: ZIPNUKVCHFDIFD-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 = 811.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.43, ALogP 1.18, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): COc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)CC1
InChIKey: LDEDBKYSRFURFN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.57, ALogP 6.04, HBA 6, HBD 0, PSA 48.63, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc(OC(C)C)c(Cl)c3)n3nnnc3n2)CC1
InChIKey: XQPNLCWDIBHOHU-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.95, ALogP 2.8, HBA 9, HBD 1, PSA 100.78, QED 0.6
Compound (SMILES): O=C(c1cc(O)ccc1Sc1ccccc1)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: NJOKACOKXJIMBC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 580.7, ALogP 8.2, HBA 5, HBD 1, PSA 53.43, QED 0.24
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N(C)C)c3)nc2c1
InChIKey: ZVZLVLYMBWMTMV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.23
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)CC(C)C)cnc1-c1ccnc2[nH]ccc12
InChIKey: VORLRKHFHRAZDR-MRXNPFEDSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.43, ALogP 3.25, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AJXZNTSFDXZFKC-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 = 6038 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.45, ALogP 2.08, HBA 6, HBD 1, PSA 102.84, QED 0.65
Compound (SMILES): O=C(N/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: LMWXYUHYSBCVJI-OGLZRHOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 563.7, ALogP 3.48, HBA 6, HBD 3, PSA 121.36, QED 0.27
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(Br)c3)c2=O)n[nH]c1=O
InChIKey: NGFUSONZXVYWPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.64, ALogP 3.55, HBA 6, HBD 1, PSA 81.91, QED 0.62
Compound (SMILES): Cn1cc(-c2nnc(N)nc2-c2cn(C)c3ccc(F)cc23)c2ccccc21
InChIKey: RPBDUSLGLCUBNJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) by chemiluminescence based ADPGlo Kinase Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.41, ALogP 3.91, HBA 6, HBD 1, PSA 74.55, QED 0.51
Compound (SMILES): COc1cc(O)ccc1CN(C)[C@@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: NGBHYLXCILMMKR-IBGZPJMESA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.62, ALogP 5.92, HBA 5, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
InChIKey: QVDHLVOOHNCLEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 147.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 642.72, ALogP 4.28, HBA 11, HBD 2, PSA 151.35, QED 0.38
Compound (SMILES): O=C(O)c1nc2ccc(Cl)cc2nc1Nc1cccc(O)c1
InChIKey: ZJJQGBLVLDGPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.72, ALogP 3.43, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): N#Cc1c(-c2cccnc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: UORMFDMJXVPCKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.43, ALogP 5.03, HBA 5, HBD 3, PSA 110.93, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccc3ccccc3c2)c(N)n1
InChIKey: MEFSYYLAHPJYLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: VVQIGMYKVWQVEL-AKYMPMEGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 511.38, ALogP 5.61, HBA 3, HBD 2, PSA 75.01, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)OC2
InChIKey: RKVPRCWHOSXRNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)ccc3O)c2)C[C@H](C)C1
InChIKey: AAXMRNASUXYIBQ-NXHRWCDGSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 4.92, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1
InChIKey: XHVVTIADYXVJEN-WPNIOXTASA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.42, ALogP 3.43, HBA 3, HBD 1, PSA 73.2, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cccc(F)c2)n1
InChIKey: OMGJWWBJAJYQIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(Nc1cc(-c2ccc(Br)cc2)[nH]n1)c1ccnc(F)c1
InChIKey: GEJTWZWBUGLDLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 361.17, ALogP 3.63, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC[C@H](NC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: YGVZDEHNFRKEHO-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 389.47, ALogP 2.82, HBA 9, HBD 3, PSA 119.46, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C[C@@H](c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)C(C)(C)CC(=O)O)c(C)c1
InChIKey: HXCYOQVPCSMRMA-WWNPGLIZSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.68, ALogP 7.32, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: XIRSLXYODZXNCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.53, ALogP 2.21, HBA 6, HBD 2, PSA 110.16, QED 0.59
Compound (SMILES): COc1ccccc1C1OCCC(=O)N(CC(=O)N2CCC(C(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: OSDXUBHBWNALBK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 614.14, ALogP 4.39, HBA 6, HBD 1, PSA 116.69, QED 0.51
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cncnc1
InChIKey: ILWDBIBOFLZZST-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 368.19, ALogP 3.19, HBA 4, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(-c4ccc(Br)s4)s3)s2)=C(O)C1
InChIKey: BWOQFNUNBGDNCV-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 26190 nM (pChEMBL 4.579999923706055)
Descriptors: MW 617.65, ALogP 9.45, HBA 7, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: OHAHFTBKJCHAQQ-OFSOJUDTSA-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 643.79, ALogP 3.29, HBA 7, HBD 4, PSA 143.13, QED 0.25
Compound (SMILES): Cc1nn(CC2CCCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: BLYZFXUYDWPBBZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 372.48, ALogP 4.69, HBA 5, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(-c3cccnc3)nc21
InChIKey: YAOSCIXJLJNDAH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.44, ALogP 4.18, HBA 8, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccncc4)nc3)nc(-c3cccnc3)nc21
InChIKey: MCVDVMYYZQDAIL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.48, ALogP 4.05, HBA 9, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UXUNOXZFVHSUQD-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 by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.38, ALogP 2.04, HBA 5, HBD 2, PSA 111.96, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(CN)cc3)CC1)C2
InChIKey: NVNXDQNWYKXSTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 408.54, ALogP 3.82, HBA 5, HBD 1, PSA 64.79, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)OCC2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cc1
InChIKey: LSBYGNDYSQKWHF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 579.03, ALogP 6.27, HBA 10, HBD 1, PSA 113.92, QED 0.25
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccc(F)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: SNNNDEMEEPOOTG-RBUXLWMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.49, ALogP 2.86, HBA 5, HBD 1, PSA 85, QED 0.35
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nncn1-2
InChIKey: VBRGXFYGZDOSFF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 404.44, ALogP 1.65, HBA 11, HBD 1, PSA 111.18, QED 0.54
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(CC3CC3)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BXWWPFQYESAKFN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 680.89, ALogP 5.6, HBA 8, HBD 2, PSA 104.6, QED 0.23
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(C)=O)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: DEKANAXPDHLSHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 625.76, ALogP 4.01, HBA 9, HBD 2, PSA 131.22, QED 0.25
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1C
InChIKey: XWIZWSBWIAVPBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 590.66, ALogP 7.58, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)c4ccc(C)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: BJGFKSINZYZCML-HZNFXRPHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.51, ALogP 4.51, HBA 5, HBD 0, PSA 69.67, QED 0.31
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3ccc(Cl)cc23)c2ncnc(N)c12
InChIKey: PKEHJALAHTVYSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C1C(c2cc(-c3ccc(F)cc3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: RKGIANNUTNVMDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.35, ALogP 3.49, HBA 5, HBD 0, PSA 77.24, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c5ccccc5c34)cc2)no1
InChIKey: BDXWXCPVZZIJMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 440.51, ALogP 5.32, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CN)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FLBSKFCHHZMMON-BHEZNCMPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) by MST analysis
Measurement: Kd = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 3806.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MEYQJDWHARWLNU-PZJDEBOCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Binding affinity to HTT (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1435.61
Compound (SMILES): Brc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: JFCWKHWJTILAHF-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.39, ALogP 4.37, HBA 7, HBD 0, PSA 71.29, QED 0.54
Compound (SMILES): Nc1ccc(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: AAMZRWVEXQNDAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 2.78, HBA 4, HBD 1, PSA 66.64, QED 0.68
Compound (SMILES): CCCCN1c2ccccc2Sc2ccc(C(=O)c3nc4ccccn4c3-c3ccc(Br)cc3)cc21
InChIKey: OVZJYDTUNDEXFS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 554.51, ALogP 8.4, HBA 5, HBD 0, PSA 37.61, QED 0.2
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1NC(=O)C1CC1)NC(=O)C2=C(C)C
InChIKey: BNWJLNJLWDMQBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.51, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: QVEVKPPEZIUDRK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 280.32, ALogP 1.14, HBA 5, HBD 4, PSA 90.82, QED 0.62
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CC1
InChIKey: XRYYQOPUXJBSBY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.44, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1C
InChIKey: GEUFGUHUDZTDDG-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.49, ALogP 3.09, HBA 6, HBD 3, PSA 113.48, QED 0.41
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: ZYPSSKCIQVPHAK-DHUJRADRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 984.05, ALogP 8.74, HBA 16, HBD 3, PSA 184.75, QED 0.06
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@@H](N)[C@H](O)C(C)C)cc3C)ccnc2[nH]1
InChIKey: AAEXNZWDGYJFNW-RBUKOAKNSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.47, ALogP 3.13, HBA 4, HBD 4, PSA 104.03, QED 0.56
Compound (SMILES): CCCCS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: UYSMZKMKHXTHII-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.49, ALogP 1.71, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(C)C
InChIKey: DLIGGROKVSNMPW-GQPGJROISA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 578.79, ALogP 6.86, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(C#N)ccc34)nn2)nc(N)n1
InChIKey: YOBITFNSDBHSKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 242.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): CC(C)c1ccc(-c2cnc(N)nc2N)cc1
InChIKey: IRFQMGJTSJHGOO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.3, ALogP 2.43, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): Cc1cccc(-c2nccnc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: GJEHIUNVVNIFIA-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.51, ALogP 3.88, HBA 6, HBD 0, PSA 76.8, QED 0.49
Compound (SMILES): Cl.O=C(c1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MOAWNAFHWYTXKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58