lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(-n2nc(-c3cc(F)ccc3OCCCC(=O)O)cc2-c2ccccc2Cl)cc1
InChIKey: XYNGYSZOLMCUGA-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human FABP5 assessed as dissociation constant
Measurement: Kd = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.98, ALogP 7.37, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccn1
InChIKey: RYPVHGIBVATXDW-SMIHKQSGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 472.55, ALogP 1.47, HBA 5, HBD 3, PSA 125.62, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC1CCCO1
InChIKey: KXLYVMOBYBNVEL-NBAFEDJBSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 555.65, ALogP 3.45, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): COc1ccc(Sc2nc3ccccc3n2CCCCCO)cc1
InChIKey: BBPJEUGSGDJUNP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.46, ALogP 4.36, HBA 5, HBD 1, PSA 47.28, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1
InChIKey: WISVTTNTMGFFRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 39150 nM (pChEMBL 4.409999847412109)
Descriptors: MW 386.5, ALogP 4.87, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccoc4)n3c2)cc1)N1CCOCC1
InChIKey: XPBVTQGDRIYCRN-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.41, ALogP 3.73, HBA 5, HBD 0, PSA 59.98, QED 0.55
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc5ccccc5n4)c3c2)c1
InChIKey: IPOHTVBDNJSQHM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 445.53, ALogP 5.56, HBA 4, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NN)cc1
InChIKey: NXXSQWDDOFNVPO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.48, ALogP 3.16, HBA 6, HBD 3, PSA 111.85, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@H](C(N)=O)C(C)C)C1=O
InChIKey: URKDJKGNFFMVBZ-AOOBZILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 980.27, ALogP 2.32, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): N#Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: IOZHABSMAWQUDF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.36, ALogP 1.65, HBA 8, HBD 2, PSA 102.64, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\C(N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YNKCTZQHSHSLNN-RGQVTGSRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 379.38, ALogP -1.94, HBA 11, HBD 6, PSA 208.65, QED 0.33
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C5CCC4CN(C)C5)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: GUCXCPAJLSDZKB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.64, ALogP 3.65, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccccc1F
InChIKey: KOVMNYOKQJCSAR-MVJHLKBCSA-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 in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JEEVMACECLXEOG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 786.91, ALogP 8.62, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccccn5)CC4)cc3)nc12
InChIKey: FVMWGKRQDUDXGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.49, ALogP 2.32, HBA 5, HBD 2, PSA 125.28, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCNCC1
InChIKey: LXNUFRAUJVQQOV-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.49, ALogP 4.46, HBA 5, HBD 1, PSA 62.78, QED 0.47
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNQHJSASVRZTNG-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 46.21 nM (pChEMBL 7.329999923706055)
Descriptors: MW 240.31, ALogP 2.64, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CCCC(CC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PRUMEFLIDJLGTG-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.36, ALogP 6.75, HBA 3, HBD 2, PSA 53.6, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)nc2)CC1
InChIKey: WECKVHKRXUSKCN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): CCCc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: CBPNMOSZYCJDMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 124.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 395.48, ALogP 5.75, HBA 4, HBD 2, PSA 75.63, QED 0.53
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(OCCC(=O)O)OC2
InChIKey: NFWAITKLWZRIGK-DMXDCXNVSA-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 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.29, QED 0.47
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(OCCC(=O)NC(C)C)OC2
InChIKey: ALFNRSUWBYIVAP-NRKFCHRDSA-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 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.58, ALogP 2.12, HBA 6, HBD 3, PSA 105.09, QED 0.43
Compound (SMILES): NCCCC#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: LJNLVZQKRLEAPB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.47, ALogP 2.92, HBA 5, HBD 2, PSA 76.4, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3cc(Cl)cc(Cl)c3O)ccc12
InChIKey: PWALTUUSDXQPPE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Reversible binding affinity to human serum albumin
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.2, ALogP 4.73, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(C#CCCCC)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: YUNNAJMEEYCJEH-CFCCAZDESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 397.48, ALogP 1.74, HBA 8, HBD 3, PSA 119.31, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: ZJUCPOQDJIMIMO-UHFFFAOYSA-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.63, ALogP 3.68, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: REEBRVWOILNLAL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 286.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 587.68, ALogP 5.09, HBA 6, HBD 4, PSA 151.55, QED 0.2
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2ncc(Cl)cc12
InChIKey: SCKGBOOXHPKVEJ-JTQLQIEISA-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 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)ccn1
InChIKey: UZMIPRQBQMDKKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.33, ALogP 4.37, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: RVFFWIBQFKMGLW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 550.63, ALogP 3.12, HBA 12, HBD 1, PSA 119.12, QED 0.29
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2ccccc2)c2c(N)n[nH]c(=O)c21
InChIKey: YLBFCYDCTKBRDW-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 = 190.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.5, ALogP 2.91, HBA 6, HBD 2, PSA 109.9, QED 0.51
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: OIWLSGNPKAUJJL-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 875.11, ALogP 8.85, HBA 11, HBD 3, PSA 166.04, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1cc(C(C)(C)O)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: AEKALQYTDNMUJU-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.4, ALogP 1.6, HBA 7, HBD 2, PSA 92.09, QED 0.75
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: DIBAFVDHEYQBDQ-JEVSSXILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.63, ALogP 5.82, HBA 5, HBD 1, PSA 88.6, QED 0.21
Compound (SMILES): Nc1ccnc2cc(C(=O)Nc3ccccc3)[nH]c12
InChIKey: ZVXQROOOFBQYEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to C-terminal 6His tagged full length SHP2 (1 to 528 residues) (unknown origin) transfected in Escherichia coli BL21(DE3) RIPL cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 252.28, ALogP 2.4, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N(C)[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1
InChIKey: DLDBILXNGCZRLQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.56, ALogP 2.8, HBA 9, HBD 1, PSA 97.64, QED 0.52
Compound (SMILES): CCOc1c(O)cc(Br)c2c1CN1CCc3cc(OCC(F)F)c(O)cc3[C@@H]1C2
InChIKey: XPBBUAJUYKLMGR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1 receptor (unknown origin) expressed in CHO-K1 cells assessed as beta arrestin recruitment
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.31, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(C(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: GCJDRJHHOPJYPJ-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 = 474.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.9, QED 0.42
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1
InChIKey: SFONCPIWPDSZRH-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.62, ALogP 1.71, HBA 7, HBD 3, PSA 143.44, QED 0.41
Compound (SMILES): CCCNC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: VVXJTIUQTMVOHH-PBOULFJWSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.39, ALogP 3.51, HBA 4, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): C[C@@H]1COCCN1c1cc(N(C2CC2)S(C)(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: CUUVHIWAYRATBL-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 427.53, ALogP 2.78, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): COCC12CC(c3cn4cc(C(=O)Nc5cccn([C@H]6C[C@H]6F)c5=O)c(OC(C)C)nc4n3)(CO1)C2
InChIKey: NOYPKZFWUBUKFE-GOEXMDPHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.53, ALogP 2.66, HBA 9, HBD 1, PSA 108.98, QED 0.51
Compound (SMILES): COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](C)(O)C(O)[C@@H]3O[C@@H]1OC[C@H](O)[C@@H](OC)[C@H]1O
InChIKey: OAQDGDLXZKERNI-SQJQKMGPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.53, ALogP 0.01, HBA 12, HBD 6, PSA 192.44, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc(Cl)c4)s3)cc2)S1
InChIKey: XCWZFADJEJVHIJ-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 489, ALogP 5.06, HBA 8, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(NC23CC(C2)C3)n1)c1nccs1
InChIKey: FCEPJTGIGMKUJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 433.54, ALogP 2.9, HBA 9, HBD 2, PSA 91.99, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CN(CC2CC2)C(=O)c2ccccc2)cc1
InChIKey: LBOPOZPKHGNFIG-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 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 324.38, ALogP 2.86, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4ncsc4c3)nn2)cc1F
InChIKey: YIGZWJXADJBJOZ-QLOBERJESA-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 = 16.65 nM (pChEMBL 7.78000020980835)
Descriptors: MW 383.43, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1
InChIKey: UORVACMEJCLURN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 347.2, ALogP 5.21, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccc(Cl)o5)C4)c(F)c3)nc12
InChIKey: ABKMHCCATBMDTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 467.89, ALogP 3.72, HBA 5, HBD 3, PSA 117.25, QED 0.41
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CAHFMJDKDNHTNG-AHKZPQOWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 622.08, ALogP 5.07, HBA 9, HBD 2, PSA 174.75, QED 0.12
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: GLSNLLFJMPPZJT-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 749.24, ALogP 5.99, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: KEBGTRGXBXHRGU-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 482.47, ALogP 3.54, HBA 6, HBD 2, PSA 109.9, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1nc(CCC(=O)O)oc1-c1ccccc1
InChIKey: CLQQRBVRKFGNBS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXRalpha transfected in HEK293T cells incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 4.64, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: MUYRXIBXYWSOJZ-HOTGVXAUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 513.44, ALogP 4.07, HBA 6, HBD 0, PSA 83.99, QED 0.54
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc1F
InChIKey: GSWPDHFALHBKFJ-NXCGSPNESA-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 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.74, QED 0.5
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnn[nH]2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnn[nH]2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: BVHIYAWJQORGDS-CFZRRRDLSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1499.6
Compound (SMILES): O=C(c1ccnc2ccc(-c3ccc(F)cc3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: MBRYLLFMLBSILJ-KRWDZBQOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.47, ALogP 4.08, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIKey: OMSIAULATPTVQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.42, ALogP 3.89, HBA 8, HBD 2, PSA 127.37, QED 0.28
Compound (SMILES): C#CC(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: DBFHHKASHGEKCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.49, ALogP 2.94, HBA 8, HBD 1, PSA 100.39, QED 0.41
Compound (SMILES): CCC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: RPYLMQHUIHSMPX-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 485.57, ALogP 5.39, HBA 7, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): C=C(Cl)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: MHJPHUFUJGFFSH-RBISFHTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.01, ALogP 6.45, HBA 3, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): COc1ccccc1-c1oc(CCC(=O)O)nc1-c1ccccc1
InChIKey: BMRMJUJGSMGJQC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 4.03, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cs1
InChIKey: GQIAWKVNYAQJMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.79, ALogP 4.84, HBA 4, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN=[N+]=[N-])cc3)nc3ccccc3c2[nH]1
InChIKey: GJHNVXHWGLIYBQ-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 549.77, ALogP 10.32, HBA 4, HBD 2, PSA 102.36, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccco1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BMGLKHIACFLVAZ-JPLJXNOCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.56, ALogP 1.12, HBA 7, HBD 3, PSA 147.05, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cccc(F)n2)n1
InChIKey: DZBHCEVRPONWKV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.6, ALogP 3.86, HBA 10, HBD 1, PSA 97, QED 0.25
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (620 to 1236 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(I)c3)nc3ccccc3c2[nH]1
InChIKey: XTAFYATXKXYDKO-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 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(C(C)C1CCOCC1)CC2
InChIKey: ZTCJNEQBTQGXTE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.51, ALogP 4.14, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(F)cc4)cs3)c(=O)oc12
InChIKey: VMQNBXUTTXEJJP-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.47, ALogP 5.29, HBA 7, HBD 1, PSA 76.72, QED 0.26
Compound (SMILES): CN(C)c1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: FOGKMKPNXURDDQ-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 295.34, ALogP 2.99, HBA 4, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: AQRSQGOLKUSNJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.45, ALogP 2.3, HBA 4, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: HXBKUCHUIMKOFP-NRFANRHFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.6, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): COc1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: YKBHQFISOCXMRJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.41, ALogP 0.98, HBA 7, HBD 2, PSA 107.95, QED 0.63
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4ccccn34)n2)cc1-n1cnc(C2CC2)c1
InChIKey: JPWSILBHAPXRQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 453.48, ALogP 4.55, HBA 7, HBD 1, PSA 90, QED 0.42
Compound (SMILES): COc1cc(CNC(=O)COC(=O)/C=C(\C)CC=C(C)C)c(I)cc1O
InChIKey: HNPIPFLXHBUHGC-NTUHNPAUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.31, ALogP 3.47, HBA 5, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): O=c1ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2n1C1CC1
InChIKey: OSRVLHWOZYOPHV-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.37, ALogP 1.91, HBA 6, HBD 2, PSA 108.55, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: BKZCLQWUBOUWAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.39, ALogP 6.8, HBA 6, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccncc3)cc12
InChIKey: CFDGNQMYMFCUKU-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Inhibition of HIV1 Vif
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.48, ALogP 5.13, HBA 6, HBD 0, PSA 77.74, QED 0.27
Compound (SMILES): CCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: QDWSUUPEXWLQLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 352.44, ALogP 6.11, HBA 2, HBD 2, PSA 49.4, QED 0.4
Compound (SMILES): NCC(=O)NCCn1nnc(-c2ccccc2)n1
InChIKey: GLDSNMYUKDHOOD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP -0.58, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): CC(=O)NCCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIKey: XBJYNQHCOIYQTA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 5680 nM (pChEMBL 5.25)
Descriptors: MW 317.35, ALogP 0.44, HBA 6, HBD 5, PSA 119.14, QED 0.47
Compound (SMILES): C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIKey: GCIGHJJCNDERHV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant in human MIA PaCa-2 cells incubated for 6 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 615.07, ALogP 5.1, HBA 9, HBD 1, PSA 112.6, QED 0.26
Compound (SMILES): Cc1cc(=O)n2nc(C(F)(F)F)cc2[nH]1
InChIKey: VSIBISSZYFGRHK-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 = 181500 nM (pChEMBL 3.740000009536743)
Descriptors: MW 217.15, ALogP 1.35, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccn1
InChIKey: ROPWMVDLNFEALM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 335.33, ALogP 1.7, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(F)c4)c3c2)c1)Cc1ccccc1
InChIKey: XPLOGCPFCUYEGJ-VWLOTQADSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.53, ALogP 5.11, HBA 4, HBD 2, PSA 76.82, QED 0.34
Compound (SMILES): CC[C@H](c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: RCTPSBHAYNEWDI-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.44, ALogP 3.1, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(=O)N1CC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LNJRQHFCNYQBFG-LUKWVAJMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 478.55, ALogP 0.45, HBA 5, HBD 3, PSA 133.04, QED 0.53
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cc2cnccc2[nH]1
InChIKey: BADMYFPDYIWLBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.45, ALogP 2.27, HBA 4, HBD 4, PSA 98.91, QED 0.37
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccccc3C(F)(F)F)c2)n1
InChIKey: WMSRNMUJZSMRGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 105.14 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.91, ALogP 5.28, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NC(=O)C(=O)O)cc1)c1ccccc1
InChIKey: OTDZJVWMSJACFF-PGMHBOJBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.41, ALogP 4.69, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c(F)c3)nc12
InChIKey: VBFWUZPUICDYCV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 32.38 nM (pChEMBL 7.489999771118164)
Descriptors: MW 461.45, ALogP 2.66, HBA 5, HBD 2, PSA 125.53, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](N=[N+]=[N-])C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BJQAAWNPQFGMHC-YUMYIRISSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 492.58, ALogP 2.55, HBA 5, HBD 3, PSA 161.49, QED 0.29
Compound (SMILES): CCNC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CCCCC2)C1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FYQCKYWAMGRUFL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.59, ALogP 5.27, HBA 6, HBD 2, PSA 106.2, QED 0.4
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIKey: GIDGGKAOSWHHHS-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.43, ALogP 3.43, HBA 7, HBD 3, PSA 146.67, QED 0.3
Compound (SMILES): Cc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: AVMXNOHDJXSQIT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.43, ALogP 5.11, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COCCn1sc2ccccc2c1=O
InChIKey: UZKZLSSKSFNOBS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 209.27, ALogP 1.71, HBA 4, HBD 0, PSA 31.23, QED 0.77