lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)cc1
InChIKey: WDLKLEPMEQSCJD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.42, ALogP 4.33, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): CN1CCC(COc2ccc(-c3ccc4ncn(-c5ccc(-c6ccccc6)cc5)c4c3)cn2)C1
InChIKey: NCSMWVUIVLLLPJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 460.58, ALogP 6.09, HBA 5, HBD 0, PSA 43.18, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: UZIJJUSRSAABBX-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 540.68, ALogP 3.38, HBA 6, HBD 3, PSA 116.17, QED 0.31
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(Cl)cc(OC(F)(F)F)c2)cc1
InChIKey: HLXQYTPWLPZDCP-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 620.92, ALogP 7.06, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): CC1(NCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCCCC1
InChIKey: DTYHHXOPQDDNTK-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1
InChIKey: VSNUUXTZCFAHRG-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 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 465.56, ALogP 4.36, HBA 6, HBD 3, PSA 108.39, QED 0.38
Compound (SMILES): C=CC(=O)N1CCCC(NC(=O)CCCCCCOc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: UIYSFJLISVEARE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 809.9, ALogP 6.57, HBA 10, HBD 3, PSA 177.09, QED 0.07
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCNC(C)=O)c(C(F)(F)F)n5)c4Cl)cccc32)c(Cl)cc1CNCCNC(C)=O
InChIKey: PFZQHWIMNFXCSW-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 802.68, ALogP 6.25, HBA 9, HBD 5, PSA 155.6, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](S(=O)(=O)O)C[C@@H]1O
InChIKey: VZXYJUJTPRTNBD-IHICSVBISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T1
Assay: Inhibition of influenza A virus A/RI/5+/1957(H2N2) neuraminidase using 4-MU-Neu5Ac as substrate
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.33, ALogP -3.43, HBA 8, HBD 6, PSA 173.62, QED 0.28
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCC(C)N(C)C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: VRLYPZOBQPXUGY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.37, ALogP 4.52, HBA 6, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c(C)c1
InChIKey: KVQFSIHNZCGESG-FOQXAZQQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 565.74, ALogP 6.21, HBA 7, HBD 2, PSA 82.57, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIKey: JGJZNWDPKNHILY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 598.55, ALogP 4.3, HBA 6, HBD 3, PSA 130.83, QED 0.16
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc2c(cc1F)OCc1cncn1-2
InChIKey: MCINFYXCKOWFOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.4, ALogP 3.14, HBA 8, HBD 1, PSA 99.75, QED 0.55
Compound (SMILES): O=C(O)c1ncsc1CCc1ccc(F)cc1
InChIKey: UWVSRJBCKUJROA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 2.77, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3C[C@H](N)C3)C2)cn(C)c1=O
InChIKey: QDNJMMIZRXESMC-QWFCFKBJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.56, ALogP 2.69, HBA 6, HBD 1, PSA 86.15, QED 0.69
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-SNYZSRNZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: WWENYKOMRVJKNM-INZZEXGYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 555.45, ALogP 3.69, HBA 7, HBD 5, PSA 125.01, QED 0.25
Compound (SMILES): COC(=O)C12CC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2
InChIKey: GNONECVNIIBTHC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.47, ALogP 1.61, HBA 7, HBD 1, PSA 99.52, QED 0.68
Compound (SMILES): Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1C(C)(C)O
InChIKey: OIFBFTGIRJTPFV-LBPRGKRZSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.88, ALogP 5.92, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: SEUVYJOWTJYWTE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 5625 nM (pChEMBL 5.25)
Descriptors: MW 461.54, ALogP 4.44, HBA 7, HBD 1, PSA 82.45, QED 0.32
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)NC4CCCCC4)nc3c2)cn1
InChIKey: WSHUOGPDXYGGSW-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.6, ALogP 4.5, HBA 6, HBD 1, PSA 83.48, QED 0.5
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(F)cc1
InChIKey: DVEMVBJORYQXCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.27, HBA 6, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2CCc2ccc(F)cc2)c1
InChIKey: GIZNTOGFXMBCGX-WFMRNBHISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.58, ALogP 6.36, HBA 2, HBD 2, PSA 46.06, QED 0.46
Compound (SMILES): CC1(C)CNC(=O)C1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: AYTIPFHOSNFHGV-WZUFQYTHSA-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 355.42, ALogP 1.24, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ncccn2)cc1NCc1ccc(F)cc1
InChIKey: PKLHMYNFESHZQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1cnc(Nc2ccc3c(cnn3CCN(C)C)c2)nc1-c1cn(C)c2ccccc12
InChIKey: YUUUIZIYGVBIJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 441.54, ALogP 4.3, HBA 8, HBD 1, PSA 73.03, QED 0.41
Compound (SMILES): CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N(C)C)cc4s3)C2)nc1
InChIKey: AFZWWQUOBHTHRE-KBPBESRZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: SPR Assay: Surface plasmon resonance data was collected on a Biacore T200 or 3000 system (GE Healthcare) at 25° C. Streptavidin was immobilized on a CM5 (GE Healthcare) or CMD500d sensor chip (XanTec Bioanalytics) using standard amine-coupling chemistry at 25° C. with HBS-N (10 mM HEPES, 0.15 M NaCl, pH 7.4) as the running buffer. Briefly, the carboxymethyl dextran surface was activated with a 12 min injection of a 1:1 ratio of 0.4 M 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC)/0.1 M N-hydroxy succinimide (NHS) at a flow rate of 10 μL/min. For capture of streptavidin, protein was diluted to 0.2 mg/mL in 10 mM sodium acetate (pH 4.5) and captured by injecting 100 μL onto the activated chip surface. Residual activated groups were blocked with a 7 min injection of 1 M ethanolamine (pH 8.5). Avi-tagged PCSK9 protein was captured on the streptavidin surface by injection of 150 μL of protein diluted to 16 pg/mL in FIBS-N, 0.05% tween-20, 0.1 mM CaCl2. Typical surface densities obtained were 8000-10000 RU. SPR binding data were obtained using an appropriate dilution series of each compound at a flow rate of 30 μL/min, with a capture time of 100 s and dissociation times of 300 s. Running buffer for compound binding studies was FIBS-N, 0.05% tween-20, 0.1 mM CaCl2), 4% DMSO. Data were corrected for DMSO excluded volume effects. All data were double-referenced for blank injections and reference surface using standard processing procedures and data processing and kinetic fitting were performed using Scrubber software, version 2.0c (BioLogic Software).
Measurement: Kd < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 428.59, ALogP 3.96, HBA 8, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3cccc(OC)c3)c(C(F)(F)F)oc2cc1OC(C)=O
InChIKey: KRHWLJAEKABRDN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.46, ALogP 6.54, HBA 5, HBD 0, PSA 65.74, QED 0.22
Compound (SMILES): CC(C)(C)CNc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: QJILYKCOXRTFTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.82, ALogP 3.43, HBA 5, HBD 3, PSA 92.93, QED 0.78
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2c1C
InChIKey: UXMAGXFPGOQWOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.44, ALogP 3.46, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIKey: GHLAEROLYBFYMD-VAWYXSNFSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.44, ALogP 4.69, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): COc1c(COc2ccc(CN3C[C@@H](O)C[C@@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: ULXNMJNKGAFFHZ-QCENPCRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 564.64, ALogP 5.41, HBA 7, HBD 2, PSA 112.25, QED 0.25
Compound (SMILES): CN(C)C1CN(CC(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)C1
InChIKey: IISVGNYZRDLTIV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 519.63, ALogP 2.64, HBA 8, HBD 2, PSA 112.46, QED 0.37
Compound (SMILES): Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIKey: QARLNMDDSQMINK-SMCANUKXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 12.13 nM (pChEMBL 7.920000076293945)
Descriptors: MW 693.81, ALogP 6.81, HBA 10, HBD 3, PSA 151.64, QED 0.15
Compound (SMILES): [2H]C([2H])([2H])n1nc(-c2ccc(N[C@H]3CCN(C(=O)[C@H](C)c4cc(OC)ncc4F)C3)nc2C)nc1C(F)F
InChIKey: ADBIDSWNOQWYKU-SOWWTSDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 489.5, ALogP 3.48, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CCCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KGZYEZBFWJIAAB-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 460.54, ALogP 2.32, HBA 8, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccon4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZTLWGLNXRFIPNJ-MOROJQBDSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP -0.34, HBA 12, HBD 4, PSA 179.37, QED 0.34
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: VWNUHTBUXQXDBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.67, ALogP 4.27, HBA 6, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): CCOCCNC(=O)/C(C)=C/C[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O
InChIKey: HJJVIXXMFVHPER-CPGMSEGHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 701.9, ALogP 7.34, HBA 8, HBD 3, PSA 131.39, QED 0.1
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4c(C)noc4C)c[nH]c3n1)CN(C)CC2
InChIKey: KWEHRXROECQGDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.72, ALogP 4.96, HBA 10, HBD 3, PSA 141.51, QED 0.22
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: XBQXWWSOPVDXML-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.43, ALogP 4.49, HBA 5, HBD 1, PSA 81.43, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: MJANGTUIFKVXII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7673 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.01, ALogP 5.13, HBA 4, HBD 3, PSA 93.36, QED 0.35
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@@H](O)CCCCCCc2ccc(F)cc2)[C@@H](O)[C@@H]1O
InChIKey: HSXPMVUJNGQVOR-JYVUFNORSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 341.42, ALogP 0.73, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C(C)C)CC5)cc4)n3)s2)CC1
InChIKey: KVEHUAVUNMNEFB-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 649.86, ALogP 6.21, HBA 9, HBD 1, PSA 94.56, QED 0.23
Compound (SMILES): COc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: RPSRSUPHEANJKD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 344.42, ALogP 4.27, HBA 4, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4cccc(F)c4F)c3[nH]2)COc2ccccc21
InChIKey: MAKVWLUIBUPEFN-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CC(C)c1cc(NC2COC2)n2nccc2n1
InChIKey: IGGFYYKAUPUDPC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 232.29, ALogP 1.66, HBA 5, HBD 1, PSA 51.45, QED 0.87
Compound (SMILES): Cc1ccc(C2=C(n3ncnn3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: IERWEYNCQFSZRS-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 525.45, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccccc1F)CC2
InChIKey: WIUJNGFOBBIBQQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 674.17, ALogP 8.62, HBA 5, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccc(Cl)cc1C
InChIKey: FKQQCQXMXMBPKV-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): COc1ccc(C(O)(c2cccnc2)c2cc3ccccc3o2)cc1
InChIKey: RYJWFCXYUSYRLE-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 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.37, ALogP 4.12, HBA 4, HBD 1, PSA 55.49, QED 0.61
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: SNJYCIJQXGAORQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 535.42, ALogP 5.39, HBA 5, HBD 2, PSA 72.57, QED 0.36
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)CC)ccc3n2CCC(C)C)cc1
InChIKey: DSUFSIAYUSFOGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.56, ALogP 5.52, HBA 5, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccsc3)no2)C1
InChIKey: CGJPMDRCTZRECK-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 405.5, ALogP 3.37, HBA 7, HBD 0, PSA 85.53, QED 0.62
Compound (SMILES): COc1cccc(-c2ccccc2NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: IYJHSZYHBWQPAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.61, ALogP 4.7, HBA 5, HBD 2, PSA 66.07, QED 0.44
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1O
InChIKey: OMAYTEGTBPDUEG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 439.49, ALogP 3.35, HBA 6, HBD 1, PSA 75.01, QED 0.67
Compound (SMILES): COc1cccc(CC(C(=O)c2ccc(Cl)cc2)C(=O)c2cc(F)ccc2F)c1
InChIKey: KYXMMLMMTYHZKI-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 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 414.84, ALogP 5.55, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: DEDORAKXXAZOPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.55, ALogP 3.85, HBA 6, HBD 2, PSA 93.25, QED 0.41
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: VKXWSJPRAATCOB-UUQOLVESSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.32, ALogP 6.65, HBA 5, HBD 2, PSA 89.07, QED 0.25
Compound (SMILES): COc1ccc(/C=C/P(=O)([O-])[O-])c(Sc2c[nH]c3c(=O)[nH]cnc23)c1.[Na+].[Na+]
InChIKey: YYHZKUSGGQXFFR-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.33, ALogP 2.56, HBA 5, HBD 4, PSA 128.3, QED 0.5
Compound (SMILES): Cc1ccccc1Cc1ccc(CNC(=O)[C@@H]2CCCN2)c(F)c1
InChIKey: KOEZDOWMOKWWCW-IBGZPJMESA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.42, ALogP 3.09, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1ccc(Cl)cc1
InChIKey: RNJLHNATDYXUDR-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 7972 nM (pChEMBL 5.099999904632568)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Nc1cc(NCCn2cccn2)c2ccccc2n1
InChIKey: UPIKSDHRJMXJHG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.13, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)cc(Cl)c5c4)nn3)ccc2n1
InChIKey: UGLVQZKTZLYQFO-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 505.97, ALogP 3.87, HBA 10, HBD 2, PSA 136.22, QED 0.27
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC1C(F)(F)F
InChIKey: RBDMIBAJVJSVBK-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.53, ALogP 3.13, HBA 8, HBD 2, PSA 113.68, QED 0.52
Compound (SMILES): NCCCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: YZJZCEMJAXLPLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.24, ALogP 2.08, HBA 7, HBD 5, PSA 150.69, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)n1[se]c2ccccc2c1=O
InChIKey: JSAGNRUUOQZCIC-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.2
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C)o3)[C@H]2SC1
InChIKey: BKACGDCFVPOBOS-QMTHXVAHSA-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 = 20710 nM (pChEMBL 4.679999828338623)
Descriptors: MW 334.35, ALogP 1.13, HBA 5, HBD 2, PSA 99.85, QED 0.8
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(OC)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: FVCPXUBMSDAWDT-CQSZACIVSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.88, ALogP 3.45, HBA 5, HBD 1, PSA 62.24, QED 0.75
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4cc(CN5C6CCCC5CCC6)[nH]c4c3)ccc21
InChIKey: VQXPLYICPLURSV-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.55, ALogP 5.21, HBA 4, HBD 2, PSA 65.95, QED 0.47
Compound (SMILES): Cn1ncc2c(NC3CC(CO)(CCl)C3)nc(NCC(N)c3ccccc3)nc21
InChIKey: IZLVCTDHRJBCFO-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 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.93, ALogP 2.27, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: CAYAVPDRUBTIOC-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.57, ALogP 3.77, HBA 10, HBD 1, PSA 129.1, QED 0.33
Compound (SMILES): FC(F)Oc1cccc(-c2nc(Cc3ccncc3)ccc2OCc2ccccc2)c1
InChIKey: ICUDNUOHKYWOPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 7763 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.44, ALogP 5.91, HBA 4, HBD 0, PSA 44.24, QED 0.36
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCOCCOCCNC(=O)COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(I)cc32)cc1Br
InChIKey: IOVSMYVIYAJIIV-KQJZZRHUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1380.46
Compound (SMILES): Cc1c(CN2CCCC(C(=O)N[C@H](Cn3cncn3)C(=O)OC(C)C)C2)cccc1-c1ccccc1
InChIKey: FEHXNEUBDUJFMU-JUERFOTFSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1 incubated for 15 mins by ELISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.62, ALogP 3.6, HBA 7, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CC1=C(NN)SC(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1C(=O)c1ccccc1
InChIKey: HZSRLSJKFRZNAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 CD (unknown origin) by colorimetric assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 489.54, ALogP -0.18, HBA 9, HBD 6, PSA 182.28, QED 0.16
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(n2)CCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GLRJJZWFBRENLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.52, ALogP 2.48, HBA 7, HBD 1, PSA 129.82, QED 0.61
Compound (SMILES): Cc1cc(N)nc2cccc(OCCOCCOc3cccc4nc(N)ccc34)c12
InChIKey: VPMNPGBGYNQPDQ-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: OYRHVLHXZXDTIQ-KEBDBYFISA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.42, ALogP 3.91, HBA 5, HBD 2, PSA 58.86, QED 0.44
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])C(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-CGKQETKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to SP-FLAG tagged human histamine H3 receptor expressed in HEK293T cells assessed as dissociation constant by incubated for 30 mins by scintillation counting analysis
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(CCOCCOCCOCCOCCC(=O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
InChIKey: KNKIFVFRPHNODC-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to Poly-his tagged SARS-CoV-2 Wuhan Spike protein (1 to 1208 residues) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 2903.12
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(F)(F)C5)cn4)sc23)c(F)c1
InChIKey: ASXMIOUYMCGAMH-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 701.7, ALogP 7.68, HBA 9, HBD 1, PSA 98.58, QED 0.15
Compound (SMILES): Cc1cc2c(cc1O)c(=O)oc1cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c12
InChIKey: RLXHEPBPULJNSX-DUXPYHPUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.34, ALogP 3.5, HBA 7, HBD 3, PSA 121.11, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1
InChIKey: SDKMJQOXCCAZPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor stably expressed in HEK293 cells by Cheng-Prusoff equation analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.61, ALogP 5.96, HBA 7, HBD 1, PSA 96.23, QED 0.24
Compound (SMILES): C#CCN(C)CCCOc1cccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)c1Cl
InChIKey: DRDRNVTUZFWNJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.99, ALogP 4.88, HBA 5, HBD 2, PSA 73.24, QED 0.39
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1OC
InChIKey: FFVBCPCSHYDMLQ-UFFVCSGVSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.45, ALogP 3.61, HBA 7, HBD 2, PSA 77.32, QED 0.41
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)Nc2ccc(OC(F)F)cc2)C1
InChIKey: LRMVIFNWRPQXKN-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 551.38, ALogP 4.97, HBA 6, HBD 1, PSA 84, QED 0.45
Compound (SMILES): N#CC1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: VASPHUGEFQGYQL-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.57, ALogP 2.96, HBA 5, HBD 1, PSA 93.51, QED 0.72
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: DFIXSMFGGXZVOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human 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 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OC(=O)CCc2ccccc2)CCC3)CC1
InChIKey: IZCNVFLKUSJDOE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.57, ALogP 4.77, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: QNACTZILTTXFFZ-YHXULCDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.74, ALogP 5.81, HBA 5, HBD 1, PSA 81.06, QED 0.5
Compound (SMILES): O=C(CCn1cc(-c2ccccc2)cn1)c1ccc2c(c1)OCCO2
InChIKey: VGWREIGXVUGDTO-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cccc(Nc2ccccc2)c1
InChIKey: WVBDLPSFTYOXMS-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.49, ALogP 5.46, HBA 5, HBD 3, PSA 107.02, QED 0.29
Compound (SMILES): N#Cc1ccc(N(CCCCOc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: WKYXOZVQPGRKBX-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 = 4.395 nM (pChEMBL 8.359999656677246)
Descriptors: MW 349.39, ALogP 2.98, HBA 7, HBD 1, PSA 87.2, QED 0.63