lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(Br)cn2)c2ccccc12
InChIKey: UZDACVNULBHFBS-MDWZMJQESA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.27, ALogP 3.52, HBA 6, HBD 1, PSA 97.01, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CC[C@](C)(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XAMVMFUEEIAGIK-XLZRBJSTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP -0.16, HBA 11, HBD 5, PSA 173.57, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)n2)s1
InChIKey: FXHZSEOVYJQYFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 581.74, ALogP 5.44, HBA 9, HBD 2, PSA 103.35, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Br)c(F)c3)ccc2[nH]1
InChIKey: BCCNAJHFEHCRGY-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 564.24, ALogP 6.35, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3[nH]c2=O)c1
InChIKey: CWQCRQYACATKQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.41, ALogP 3.37, HBA 7, HBD 2, PSA 110.49, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C[C@H]5CCCO5)c4n3)cc2OC2CCCC2)CC1
InChIKey: WMJVFVVKNIVDNQ-AREMUKBSSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 615.18, ALogP 6.11, HBA 9, HBD 1, PSA 84.75, QED 0.25
Compound (SMILES): CC(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: QYMKGQPTZIRPMA-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 434.47, ALogP 3.78, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): COc1ccc(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)cc1
InChIKey: JBEMSLOOJFLVPC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 468.52, ALogP 2.57, HBA 8, HBD 2, PSA 102.03, QED 0.36
Compound (SMILES): Cn1cc(-c2c(C#N)cnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: BTJGNDDJOXCXNJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 318.31, ALogP 3.04, HBA 5, HBD 1, PSA 83.18, QED 0.62
Compound (SMILES): CCn1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: SNOOQPTURNZWHV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 963.83 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.31, ALogP 5.59, HBA 3, HBD 0, PSA 22.75, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(NC3CCC(C(=O)O)C3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: MJAVBAVMXCVZJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 821.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.33, ALogP 5.31, HBA 7, HBD 2, PSA 106.46, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1/N=C/c1ccccc1Cl
InChIKey: YZJQSWBFEQRVFI-SUQUQSPJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 374.87, ALogP 4.28, HBA 5, HBD 1, PSA 52.9, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)c3)cc2)CC1
InChIKey: RRTYQPGRBNBBRL-LBNVMWSVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.6, ALogP 5, HBA 4, HBD 2, PSA 47.61, QED 0.47
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cccc(C#N)c3)cc2c1
InChIKey: PWPMJYPNBXTVJF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 351.43, ALogP 3.9, HBA 5, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)Cl)cc1
InChIKey: NVAPSUXGJLRODY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.86, ALogP 3.99, HBA 5, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)C3CC3)c2)c1
InChIKey: KYNXDVGCKHRAHX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): C/C1=C/C[C@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-RVSLBFNGSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): NC(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YSJJJMIDIWSDBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.43, ALogP 3.82, HBA 3, HBD 2, PSA 126.5, QED 0.4
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccccc3)cc21
InChIKey: ABGASWGIIWIJTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.56, ALogP 3.9, HBA 3, HBD 1, PSA 54.34, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccccc2)c(C)cc1Cl
InChIKey: VPASUJJILFPCRL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 379.85, ALogP 4.18, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cc1ccccc1CCCCC(c1ccc(F)cc1)c1c[nH]cn1
InChIKey: MBBRLIQBWUWXLI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.43, ALogP 5.4, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): O=C(NC[C@H](O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: FUOOCCYGXAKPCY-JOCHJYFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.53, ALogP 3.47, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CNCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1.Cl.Cl
InChIKey: HLMDVZUSIQUTDS-ULPVBNQHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6345 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.47, ALogP 2.67, HBA 6, HBD 3, PSA 78.41, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)ccc2SC)cc1OC
InChIKey: XFGIHDZKPOBKQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.38, ALogP 3.19, HBA 4, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): Cc1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIKey: NCSXOPNBZDQPAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.39, ALogP 3.69, HBA 4, HBD 1, PSA 73.8, QED 0.6
Compound (SMILES): N[C@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-IUCAKERBSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCN(CC)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: DJHPSEZUYJBINC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 270.31, ALogP 3, HBA 4, HBD 0, PSA 52.81, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1
InChIKey: PVTUUOXBUMGLIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to nucleotide Y5 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.38, ALogP 4.13, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C3
InChIKey: QNRAZOAJJFFJIN-VOIUYBSRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.03, ALogP 5.53, HBA 6, HBD 2, PSA 71.84, QED 0.35
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3cccnc23)cn1
InChIKey: HRYIDIDQOAKIIB-UHFFFAOYSA-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): COc1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: ASQUMXWOQSHYDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 3, PSA 70.59, QED 0.45
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: DGJREYHVQYZTEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.78, ALogP 4.13, HBA 2, HBD 2, PSA 58.88, QED 0.61
Compound (SMILES): COC(=O)c1cc(Nc2nccc(Sc3ccc(N)cc3)n2)ccc1NC1CCOCC1
InChIKey: YTPJZBZXCQYXEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.55, ALogP 4.33, HBA 9, HBD 3, PSA 111.39, QED 0.27
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
InChIKey: ZDIOMQYELNVYHN-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 567.51, ALogP 3.71, HBA 11, HBD 4, PSA 220.16, QED 0.09
Compound (SMILES): CC(C)c1ccc2c(c1)sc1nncn12
InChIKey: AIOAOVHICBFQFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 217.3, ALogP 3.07, HBA 4, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): O=C(O)CCCn1ccc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: DPTSBAISJOGUJX-AHSSAWHLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.53, ALogP 4.84, HBA 3, HBD 3, PSA 83.36, QED 0.61
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC(F)F)c12
InChIKey: LXSLZGZZNFWBMA-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.6, ALogP 3.29, HBA 10, HBD 4, PSA 132.37, QED 0.27
Compound (SMILES): N#Cc1ccc2c(CCNc3ccc(C(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIKey: ILMIYDPNAZCUKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.33, ALogP 4.41, HBA 3, HBD 3, PSA 88.91, QED 0.62
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2cc(C(F)(F)F)ccc12
InChIKey: YSLZXFXNGDZKFY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.34, ALogP 3.11, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): COCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: GRLHLAOYVWHMOE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 586.09, ALogP 6.25, HBA 8, HBD 1, PSA 94.86, QED 0.2
Compound (SMILES): [2H]C([2H])(Cc1n[nH]c2ccc(OC)cc12)N(C)C
InChIKey: CPSSYKFYAHONTK-RJSZUWSASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 3228 nM (pChEMBL 5.489999771118164)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): CCN(CC)C(=S)Sc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: JQPBIEQOSSPPDJ-KPKJPENVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 399.58, ALogP 5.62, HBA 4, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1[C@H](C)O
InChIKey: CCDUTJJWLBOJAX-QWRGUYRKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO and CoQ6 as substrate by DCIP dye based spectrophotometric analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 489.86, ALogP 4.64, HBA 6, HBD 3, PSA 105.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc1
InChIKey: OZLZJWIFJUNZOL-LLVKDONJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.32, ALogP 2.44, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CCXRJXSKAQESBA-UOWOTMNNSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.71, ALogP 0.6, HBA 9, HBD 5, PSA 205.27, QED 0.2
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(C(=O)c2ccccc2)CC1)c1ccccn1
InChIKey: UIUOKSPNZRWMPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.49, ALogP 2.67, HBA 4, HBD 0, PSA 56.75, QED 0.77
Compound (SMILES): O=C(NC1CCN(C(=O)CCl)CC1)c1cc(C2CC2)on1
InChIKey: OENTXAYVUCLRJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to full length recombinant SMYD3 (unknown origin) overexpressed in Escherichia coli Rosetta cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.77, ALogP 1.51, HBA 4, HBD 1, PSA 75.44, QED 0.86
Compound (SMILES): CC(C)(O)Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NC4CC5(CNC5)C4)n3)ccc2c1=O
InChIKey: CFRSNMKNBAXLCK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 26.59 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.51, ALogP 3.49, HBA 8, HBD 4, PSA 104.1, QED 0.42
Compound (SMILES): CN(C(=O)NC1CCCC1)c1ccccc1
InChIKey: GUBJVDGBFZOMMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Displacement of probe N-(4-(4-(3-((4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-4-oxobutyl)-3-(5,5-difluoro-7,9-dimethyl-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propenamide from C-terminal His-tagged wild type mouse EGFR incubated for 30 mins by probe displacement based TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 2.78, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: JUMVFSWBOHODCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 496.98, ALogP 3.6, HBA 6, HBD 3, PSA 132, QED 0.36
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCCN)n3)ccc2C1
InChIKey: LPWSVHUTHUTIIH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.54, ALogP 3.44, HBA 7, HBD 4, PSA 116.4, QED 0.41
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[S+]([O-])(NC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O
InChIKey: YQVBVHNLCSGXHF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human MDM cells assessed as reduction in IL-1beta production measured after 3 hrs by AlphaLISA assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 3.61, HBA 4, HBD 3, PSA 113.85, QED 0.63
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: NTDMAECNBCDZOJ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 2, PSA 101.05, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)Nc2nnc(OC)s2)c(-c2cc(Cl)ncc2OC)cn1
InChIKey: OFFRBWNJZMBZRU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.87, ALogP 3.32, HBA 9, HBD 1, PSA 108.35, QED 0.58
Compound (SMILES): C[C@@H](NCC1CN(C)c2ccccc2O1)c1cccc2ccccc12
InChIKey: VVTQFLRIXWAZEU-PYUWXLGESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 332.45, ALogP 4.39, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)NC1=S
InChIKey: LXERCMIUMBELMQ-WDZFZDKYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 257.32, ALogP 1.86, HBA 2, HBD 2, PSA 48.13, QED 0.61
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C5(F)CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: MHIOINNMMUZLSP-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 515.55, ALogP 4.35, HBA 9, HBD 4, PSA 138.09, QED 0.27
Compound (SMILES): C[n+]1ccccc1I
InChIKey: WTBMMENXWDHRKE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cccc(C(F)(F)F)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: KPHZMYALYMLQQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase profiling assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 732.79, ALogP 7.59, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): CCC(F)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: VRRWVYNPFFSFFK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 490.95, ALogP 3.7, HBA 7, HBD 2, PSA 126.83, QED 0.49
Compound (SMILES): Nc1ccc2cc(OCc3cn(CCOCCOc4ccc5nc(N)cc(N6CCCCCC6)c5c4)nn3)ccc2n1
InChIKey: XABCIDJNZWYODR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 568.68, ALogP 4.59, HBA 11, HBD 2, PSA 139.46, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-SFFUCWETSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 548.5
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4)o3)[C@H]2SC1
InChIKey: MJJUEVVJYNFSHY-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.45, ALogP 2.4, HBA 6, HBD 2, PSA 109.08, QED 0.65
Compound (SMILES): NC(=O)c1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ZBKNTEIFLITACO-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 456.55, ALogP 3.33, HBA 6, HBD 4, PSA 117.83, QED 0.34
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CCN(C)C)c2)cc(C(F)(F)F)c1C#N
InChIKey: FFOJNNNTIITELY-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.4, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CKDXGAQHXBXSIL-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 587.64, ALogP 5.07, HBA 9, HBD 2, PSA 137.49, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: FWOITKYBQPGXKK-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 381.32, ALogP 2.24, HBA 7, HBD 2, PSA 130.13, QED 0.69
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
InChIKey: OYWGFOXQBJYTIR-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.65, ALogP 3.23, HBA 6, HBD 2, PSA 97.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc(F)c(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4cc(Br)ccc4C3=O)cc2)c1
InChIKey: OIZONSTWGHXIOF-MQNRADLISA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 567.41, ALogP 4.61, HBA 4, HBD 2, PSA 103.78, QED 0.39
Compound (SMILES): Cc1ccc(-c2nnc(Cn3nc(C(C)C)n4c(cc5sc(Cl)cc54)c3=O)o2)c(Cl)n1
InChIKey: JYMCPIOYNKLBNY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.36, ALogP 4.94, HBA 9, HBD 0, PSA 91.11, QED 0.34
Compound (SMILES): C#CCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(Cc3ccccc3)c2n1
InChIKey: FEEABGGBESVUCB-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 578.7, ALogP 5.45, HBA 10, HBD 1, PSA 96.21, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCCc2ccccc21
InChIKey: OSPHWFZBBXCYSD-NTCAYCPXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 264.32, ALogP 3.99, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-STKCSNAVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4cccnc4OC)cnc3c2)cc1.O=C[O-]
InChIKey: DOTTXGLYPSIWOQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.47, ALogP 2.16, HBA 6, HBD 2, PSA 84.43, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(F)c(Cl)cc1Cl
InChIKey: GCWDNYMJLHTBHA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.3, ALogP 5.19, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: VRQJPFOUJIKCIC-GYPHWSFCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.62, ALogP 4.4, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCCC4)nc3C#N)cc2n1
InChIKey: KLQGXHBXLXQTAJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.61, ALogP 4.37, HBA 7, HBD 1, PSA 107.27, QED 0.47
Compound (SMILES): CC(=O)OC1=C(c2ccc(O)cc2)Oc2cc(OCc3cn([C@@H]4OC[C@H](OC=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc(OC(C)=O)c2C1OC(C)=O
InChIKey: NKSFNFQUWKYKGJ-NNUDPEKTSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HeLa cells incubated for 24 hrs by TRAP-PCR assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 739.64, ALogP 2.35, HBA 19, HBD 1, PSA 236.43, QED 0.12
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: LDZBOGVYEIYZFK-YBEGLDIGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: NTVSAQRFFOBFIV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.4, ALogP 7.71, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4F)c(F)c3OC[C@H]2C1
InChIKey: NOXJKNNDEWDQLE-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.39, ALogP 3.07, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(F)c3)nc2N)cc1
InChIKey: BQTACPFYCJMRBO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.46, ALogP 2.75, HBA 7, HBD 4, PSA 140.95, QED 0.34
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)cc2I)c1
InChIKey: ADNXCJFNDSUBNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.59, ALogP 3.2, HBA 2, HBD 0, PSA 36.17, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)ccc1N1CCN(C)CC1
InChIKey: ZBDAFERRCJVPKI-QGZVFWFLSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.96, ALogP 3.52, HBA 7, HBD 2, PSA 65.55, QED 0.75
Compound (SMILES): CNS(=O)(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPXAJHXCDHFFEC-JWSDNSILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 468.58, ALogP 1.14, HBA 6, HBD 4, PSA 156.69, QED 0.34
Compound (SMILES): Cc1ccnc(-c2nc(Oc3ccc4ncsc4c3)c3ccccc3n2)c1
InChIKey: KYTFILDDOXTTKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 370.44, ALogP 5.4, HBA 6, HBD 0, PSA 60.79, QED 0.43
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: YIXVKFOICROPCM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3961 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.32, ALogP 3.67, HBA 4, HBD 0, PSA 53.33, QED 0.79
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
InChIKey: SKUUNAQXXGDUMF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Binding affinity to TG2 (unknown origin) assessed as dissociation constant at 30 degree C by isothermal titration calorimetry
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.45, ALogP 3.78, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: CVRVBIRSXOZJMD-SOIKWTOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.61, ALogP 2.92, HBA 11, HBD 5, PSA 128.35, QED 0.27
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)c2ccc(Cl)cc2o1
InChIKey: WFHXLQUURHMROD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.98, ALogP 4.69, HBA 6, HBD 2, PSA 88.64, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZLPRUWGRQMHFIY-XTYQKSJHSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 3173.68
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIKey: TWLOTTFBGNKEMS-ODLFYWEKSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.85, ALogP 4.4, HBA 4, HBD 2, PSA 102.83, QED 0.46
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3nc4ccccc4n3C(F)F)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: RZHOPRNISXVJHI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.96, ALogP 4.72, HBA 9, HBD 1, PSA 116.8, QED 0.29
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(O)nc4)cc3c21
InChIKey: MGSGRVXLXQEXCR-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.41, ALogP 4.36, HBA 6, HBD 1, PSA 76.72, QED 0.51
Compound (SMILES): COc1ccccc1CCNC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: YWRJSQOMBVCCFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.44, ALogP 1.78, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): CCC(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: VLIIVKZZMYJRGH-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.79, ALogP 5.55, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1cc(-c2cccc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C(C)(C)O)c[se]2)ccn1
InChIKey: AKNZSEBXKODXNB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity at NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 537.5