lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(N)c3)nn2)s1
InChIKey: WNPCXUBGJSWXQO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.6, ALogP 3.79, HBA 8, HBD 3, PSA 135.78, QED 0.27
Compound (SMILES): Cl.Cl.N[C@@H](Cc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)C(=O)O
InChIKey: NOSVAPZNOULBNR-FGJQBABTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 441.5, ALogP 3.57, HBA 6, HBD 2, PSA 101.82, QED 0.49
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: OFFCXFOCWNSHBO-VLGSPTGOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.37, ALogP 3.71, HBA 6, HBD 3, PSA 102.9, QED 0.57
Compound (SMILES): Cn1cc(C#N)c[n+]1C
InChIKey: CJABVDUEGRKDOS-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 122.15, ALogP -0.28, HBA 2, HBD 0, PSA 32.6, QED 0.44
Compound (SMILES): NC1(CNCc2ccc3nc(Cn4cc(-c5ccc(F)c6[nH]ncc56)nn4)cn3c2)CCCC1
InChIKey: BPHYDEVSGABVIS-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.53, ALogP 3.02, HBA 8, HBD 3, PSA 114.74, QED 0.34
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)nc4)C3)ccc21
InChIKey: HKGSQSFIMMSKLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.42, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CCNc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: QJFUAKWEQYFJPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.47, ALogP 4.75, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CP(C)(=O)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: AQHUMDQLSFGLRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 12.92 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.5, ALogP 3.41, HBA 8, HBD 1, PSA 126.98, QED 0.33
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(O)c2OC)cc1)Cc1ccccc1OC
InChIKey: XDNYGLJUAXNCNY-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 563.69, ALogP 6.48, HBA 8, HBD 2, PSA 97.69, QED 0.08
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCC(=O)N(C)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: KIEKEVDZKHCHOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 21.06 nM (pChEMBL 7.679999828338623)
Descriptors: MW 670.7, ALogP 5.64, HBA 9, HBD 2, PSA 118.68, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1n[nH]c2ccccc12
InChIKey: OFPWVHCOBDDZMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 411.94, ALogP 3.55, HBA 4, HBD 2, PSA 64.26, QED 0.58
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCC(C)COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIKey: YMUOLIDFLSVJOO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 66.04 nM (pChEMBL 7.179999828338623)
Descriptors: MW 708.15, ALogP 4.23, HBA 13, HBD 3, PSA 201.58, QED 0.11
Compound (SMILES): CC(C)C(C(=O)N(C)c1nccs1)N(C)C(=O)c1cccs1
InChIKey: KFPZPFFSAIZSDT-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of His-tagged human recombinant GRP78 expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cn(Cc4ccccc4)cn3)nc2c1
InChIKey: CNGHHSLVDDSUMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.39, ALogP 2.85, HBA 6, HBD 1, PSA 82.03, QED 0.59
Compound (SMILES): CCCCCc1nnc(NC(=S)NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: MGLVZTMWFGPIGD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.55, ALogP 3.25, HBA 6, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): COc1ccc(C(O)c2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: XPJUBVYRMQCUNP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.43, ALogP 2.95, HBA 4, HBD 3, PSA 83.58, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3cc(C4CCCC4)ncn3)cc2)CC1
InChIKey: VITKOHQVTODHMA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 19.44 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.59, ALogP 3.6, HBA 7, HBD 3, PSA 102.07, QED 0.5
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCC4(O)COC4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: LUBCWYWYLLDHRN-OAQYLSRUSA-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 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.57, ALogP 1.84, HBA 9, HBD 6, PSA 157.73, QED 0.25
Compound (SMILES): O=C(O)C1(c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)CC1
InChIKey: ZLEXRRHXLWBTIU-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 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 527.45, ALogP 6.83, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CNC1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIKey: RACDMNDNBPPCLD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.6, ALogP 6.05, HBA 6, HBD 1, PSA 71.46, QED 0.32
Compound (SMILES): COc1cnc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: OHQJCMRWBTXWPF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 532.53, ALogP 5.11, HBA 7, HBD 0, PSA 78.07, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1OCC(F)(F)F)N1CC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: RDYIRLCXUTVZJL-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.41, ALogP 3.6, HBA 6, HBD 0, PSA 85.53, QED 0.53
Compound (SMILES): Cc1cc(-c2scnc2C)c(F)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: KPJFDXZUGONENG-PIPMEXSNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.66, ALogP 3.18, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CN(C)C(CNC(=O)c1cccs1)c1ccccc1Cl
InChIKey: JJYUNQCHGHTHBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.83, ALogP 3.43, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3ccc(C(F)(F)F)nc3)cc2O1
InChIKey: CJBRBFRIWYAZSF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.46, ALogP 5.37, HBA 7, HBD 2, PSA 116.16, QED 0.39
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: JSBZDNXXXABOEU-SFUZCSOBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.55, ALogP 3.95, HBA 5, HBD 2, PSA 105.75, QED 0.5
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(F)c(OC(F)(F)F)c2)cc1
InChIKey: MYOCBTLLQGQPTO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 604.46, ALogP 6.54, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: JBTCILSTBDBZLG-KCAMSAEHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1704.08
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCc4ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc4)c4ncnc(N)c34)ccc2o1
InChIKey: GXFIHBYIKUSLPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.65, ALogP 4.23, HBA 14, HBD 2, PSA 210.17, QED 0.14
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: LEGZZDJWKUCMFX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.38, ALogP 2.61, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC4(C3)CN(c3ccc(C#N)c(Cl)c3)C4)cc2)CC1
InChIKey: SBFOQJBVADHSFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 449.99, ALogP 3.32, HBA 5, HBD 0, PSA 53.82, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)O3
InChIKey: YDWARJNQPDMOTF-HNEHEIDXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 502.43, ALogP 2.79, HBA 10, HBD 3, PSA 156.66, QED 0.33
Compound (SMILES): CC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIKey: PUEKMRWBWJJGTO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 14.04 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.63, ALogP 3.51, HBA 5, HBD 1, PSA 99.93, QED 0.53
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc(Cl)c1
InChIKey: PZSWHHCFPBWXSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 47350 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.84, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1CC1CCCCC1
InChIKey: VBYSCQVUJACHHJ-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 618.78, ALogP 3.42, HBA 9, HBD 1, PSA 114.45, QED 0.48
Compound (SMILES): CC(=O)CC(=O)C1CC(O)CCC1=O
InChIKey: MRFVUQGSEIVOFG-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 198.22, ALogP 0.26, HBA 4, HBD 1, PSA 71.44, QED 0.66
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: BISNXZGZEHBJSS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 485.91, ALogP 4.34, HBA 7, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: LYSFDDYQLTUFCD-SNVBAGLBSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIKey: OXYAONRPEDJLPV-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.47, ALogP 6.4, HBA 6, HBD 2, PSA 113.45, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: OXICLXLJBMPGTO-LMIZGRGHSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 917.19, ALogP 9.39, HBA 10, HBD 4, PSA 183.94, QED 0.05
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(CC(=O)O)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: XKXCARKUFGMZSN-HIOZGICLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 603.54, ALogP 1.63, HBA 12, HBD 3, PSA 195.73, QED 0.37
Compound (SMILES): O=c1ccc2ccc(OC[C@@H](O)CNCC3COc4ccccc4O3)cc2o1
InChIKey: ZCGKGASQTOLJST-MYJWUSKBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.4, ALogP 1.96, HBA 7, HBD 2, PSA 90.16, QED 0.6
Compound (SMILES): CC(c1cccc(-c2cc[nH]n2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PKGUJPOBSKHYKH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.38, ALogP 3.48, HBA 4, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: RNESJMONQIAVQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.49, ALogP 5.21, HBA 6, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: GKQGCLSMOMMBFX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 459.59, ALogP 7.99, HBA 2, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ARMVDWHAUCFJAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 848.93, ALogP 5.38, HBA 11, HBD 4, PSA 208.95, QED 0.09
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4Cc5cccc(F)c5C4)OC3=O)nc2N1
InChIKey: RGGQDRQYPLQVTQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.45, ALogP 2.41, HBA 6, HBD 2, PSA 92.79, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)NC1CCc2cc(F)ccc21)C3
InChIKey: XIXPDYXENZABNY-NVHKAFQKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed 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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 558.08, ALogP 5.79, HBA 6, HBD 1, PSA 72.17, QED 0.35
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIKey: YZARZFGMYLKGPN-XMHGGMMESA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.63, ALogP 7.79, HBA 3, HBD 2, PSA 71.33, QED 0.2
Compound (SMILES): [Br-].[Br-].c1cc2c(N3CCCCC3)cc[n+](Cc3ccc(SCCSc4ccc(C[n+]5ccc(N6CCCCC6)c6ccsc65)cc4)cc3)c2s1
InChIKey: AGSKNARNVAYOFM-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 709.09, ALogP 9.65, HBA 6, HBD 0, PSA 14.24, QED 0.08
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1
InChIKey: PPQNZCXDOCDZSE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCC(N3CCCCC3)CC2)c1
InChIKey: QTOCFEBUWCBSOO-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 519.73, ALogP 4.48, HBA 7, HBD 1, PSA 71.11, QED 0.21
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)cc1F
InChIKey: GYGQHGVTNPJLKM-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.91, ALogP 6.3, HBA 5, HBD 2, PSA 104.22, QED 0.26
Compound (SMILES): CCCC(=O)n1[se]c2ccccc2c1=O
InChIKey: DAAHASMGYQYTFT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 268.17
Compound (SMILES): Cn1ccc(-c2ccccc2Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1
InChIKey: LVPDPVMPVHYWRK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.38, ALogP 5.11, HBA 7, HBD 2, PSA 102.04, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)Nc2cccc(CCO)c2)cc1
InChIKey: ASKMCHNHPHCGEC-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 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.58, ALogP 4.4, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(F)cc(C#N)c2)s1
InChIKey: CHNHAVDZUCBJAH-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.38, ALogP 3.18, HBA 7, HBD 1, PSA 100.79, QED 0.76
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YSEBVUAKQVWUKN-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 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 511.5, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1ccc(Br)cc1)CSC2
InChIKey: FDBXHGFLFXQHHP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.32, ALogP 4.7, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VJSOYRZFTRFBFM-MEFZMRIGSA-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 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.71
Compound (SMILES): COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
InChIKey: HKXSBJJCHBFTMB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin) incubated for 1 hrs in presence of glutathione and glutathione reductase by microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.79, ALogP 3.52, HBA 5, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): CC(F)(F)C(=O)NC1CN(C2=C(Cl)C(=O)c3cccnc3C2=O)C1
InChIKey: BWMVLHCKQMCJJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.73, ALogP 1.37, HBA 5, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: PBMZFJLWRQNJMJ-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3436.96
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(OC)cc2)=C1C
InChIKey: KJKFZWVYQHDFQL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-IECRIWKTSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3C=COCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: SBQNGEURQRJQPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length GST-tagged human recombinant GSK-3beta (1 to 420 residues) expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.47, ALogP 1.87, HBA 8, HBD 2, PSA 140.4, QED 0.62
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCOCCN)c3)oc12
InChIKey: CRXYXIHBKLDXKE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 571.6, ALogP 4.17, HBA 10, HBD 1, PSA 120.84, QED 0.15
Compound (SMILES): COc1ccc(/N=N/c2ccc(C(=O)NO)cc2)cc1
InChIKey: QPPILBUZQLHSJK-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 271.28, ALogP 3.23, HBA 5, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): COc1ccc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: JSMFAUCTJUJUJF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 27840 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.27, ALogP 6.18, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JBUXPNZZMCNQTC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.54, ALogP 4.58, HBA 7, HBD 1, PSA 90.65, QED 0.39
Compound (SMILES): CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC4)cc21
InChIKey: BHVYMDWQWQIEBZ-IZZNHLLZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using histone H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured for 60 mins by AlphaScreen analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.64, ALogP 3.51, HBA 4, HBD 2, PSA 72.88, QED 0.69
Compound (SMILES): CC1CC(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)C1
InChIKey: YQBKSQWTKBMBDM-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1nc(Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)c2nc(-c3ccccc3)sc2n1
InChIKey: WLFHPGDWVOWPQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUVEC cells
Measurement: IC50 = 73160 nM (pChEMBL 4.139999866485596)
Descriptors: MW 470.53, ALogP 6.59, HBA 6, HBD 3, PSA 91.83, QED 0.27
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: QWTVWGCSUMSFNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnc(C(F)F)o2)cc1=O
InChIKey: AFCIYWYPGKSHFD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 567.98, ALogP 6.25, HBA 8, HBD 1, PSA 104.18, QED 0.24
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: PVAQJGAOCRZJQX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 3.71, HBA 7, HBD 2, PSA 91.45, QED 0.52
Compound (SMILES): CCc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC)s1
InChIKey: MXXWOLXRSVZKME-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 389.87, ALogP 3.78, HBA 7, HBD 1, PSA 89.89, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: GMCDGRZZUUYYTB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.61, ALogP 4.16, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(Cc2ccccc2)n1-c1ccccc1
InChIKey: OLNDFZAXWUWXHL-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 BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.37, ALogP 3.09, HBA 6, HBD 3, PSA 95.58, QED 0.49
Compound (SMILES): NS(=O)(=O)Oc1ccc(CC(c2ccc(Cl)cc2)n2cncn2)cc1
InChIKey: CAWRUTGWCHNAHP-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 = 38.99 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.84, ALogP 2.35, HBA 6, HBD 1, PSA 100.1, QED 0.71
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: SLZXMFIZCYCHGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3Cl)s2)c1=O
InChIKey: ITBFOYOQJYPWLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.8, ALogP 2.08, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN3CCCC[C@H]3C(=O)OCCF)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: JAFVEFCNECXECY-XIFFEERXSA-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 686.18, ALogP 7.38, HBA 9, HBD 0, PSA 103.14, QED 0.14
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC=C3F)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NSAVXITUCOTQSN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 550.68, ALogP 6.12, HBA 8, HBD 0, PSA 86.97, QED 0.26
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(CSC(=O)O)n2)c1C
InChIKey: CWEBRGCEIMHMHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 323.81, ALogP 4.4, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2cnn3C2CCCC2)c2c1CCCC2
InChIKey: WQLCPLUAZAIHKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 550.66, ALogP 4.8, HBA 6, HBD 3, PSA 117.57, QED 0.29
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2cccc(Cl)c2)c1
InChIKey: ZBSGEGWIIIRMJK-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: VRUGGPSHVMEIIT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 5382 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.44, ALogP 3.73, HBA 5, HBD 1, PSA 95.62, QED 0.62
Compound (SMILES): C=Cc1cnc[n+](C)c1
InChIKey: OBLNDKIKUUIFBM-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 121.16, ALogP 0.55, HBA 1, HBD 0, PSA 16.77, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: PKGLSOYRQQJMRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 226.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccccc5)ccc4OC)cc32)c1
InChIKey: YRXQBHZRMFLDLJ-CAPFRKAQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 639.77, ALogP 6.24, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIKey: XFTHDDXQNFRBIN-WZONZLPQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.54, ALogP 5.15, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CN(C)CCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: BBPXWJIFZIZQJN-IMIIHFCZSA-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 541.66, ALogP -0.09, HBA 12, HBD 3, PSA 151.03, QED 0.35
Compound (SMILES): c1cc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: JIYYCFFRZUBVQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.47, ALogP 3.88, HBA 7, HBD 2, PSA 83.89, QED 0.47
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3sccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: GCCUPIKSEXLSMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 503.61, ALogP 4.52, HBA 6, HBD 1, PSA 91.72, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CC4(C3)CN(c3ccc(C#N)c(Cl)c3)C4)cc2)CC1
InChIKey: XSYUQMQWPVLHFL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.96, ALogP 2.93, HBA 5, HBD 0, PSA 53.82, QED 0.74
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)(C)O)s1
InChIKey: AGJCYGSDNJGYEF-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 449.92, ALogP 3.37, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: APUCDYGQESMCLF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.66, ALogP 4.69, HBA 9, HBD 2, PSA 116.24, QED 0.35
Compound (SMILES): N#Cc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIKey: JMVXKKZHONWLEN-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 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.32, ALogP 3.53, HBA 5, HBD 0, PSA 67.64, QED 0.58