lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cccnn1-c1ccc(N[C@H]2CC[C@H](Nc3ncc(C4CC4)cn3)C2)nc1
InChIKey: FECDSEUAOKXYDM-IRXDYDNUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Surface Plasmon Resonance (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 CMS (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 μg/mL in HBS-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 HBS-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 389.46, ALogP 2.74, HBA 8, HBD 2, PSA 97.62, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@@H]1C3
InChIKey: LLLAFPZRIXAGFX-GSDHBNRESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.64, ALogP 4.94, HBA 4, HBD 2, PSA 83.66, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-n3cncn3)n2)CC1
InChIKey: BCRHTGISWHVEJK-XYPYZODXSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.34, ALogP 0.74, HBA 7, HBD 1, PSA 94.82, QED 0.9
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: QSONCQFXXZWSRA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.15, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(Cc1ccc(S(C)(=O)=O)cc1)CC2
InChIKey: FSZLQGYCIRLENG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 564.67, ALogP 5.33, HBA 9, HBD 1, PSA 132, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UZMOAOZJIRIJMN-HAQFKNNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1694.11
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3=O)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: KPGLBWBXEOAJKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.04, ALogP 6.03, HBA 6, HBD 1, PSA 82.97, QED 0.35
Compound (SMILES): O=C(NCC1(c2ccc(CO[N+](=O)[O-])cc2)CCCCC1)c1ccccc1Cl
InChIKey: PGQSKFPVKNZXJF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in xenopus laevis Oocyte cells by TEVC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.88, ALogP 4.68, HBA 4, HBD 1, PSA 81.47, QED 0.54
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1ccncc1
InChIKey: VVFWWIMDNOGGLM-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.15, ALogP 1.79, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCOCC4)cc3n2)c1
InChIKey: UUMZRFSBASGKTH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 455.52, ALogP 4.03, HBA 7, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): Cc1nn(CCCCCCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: CKZPGTULVZDCJD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.3, ALogP 4.88, HBA 4, HBD 0, PSA 35.64, QED 0.67
Compound (SMILES): C[C@@H](c1cccc(F)c1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: LELSYHWDRISTOG-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.42, ALogP 4.37, HBA 6, HBD 1, PSA 82.51, QED 0.5
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: ZBBXQFRLOKOSGM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 4.1, HBA 5, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIKey: KGKNZCPGSNHQPC-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.09, ALogP 2.65, HBA 8, HBD 7, PSA 160.53, QED 0.15
Compound (SMILES): O=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YYZHTISKQGJZBC-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 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNCCO
InChIKey: BAPYHCCVVYYRBM-QFIPXVFZSA-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) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.96, ALogP 4.33, HBA 7, HBD 2, PSA 82.07, QED 0.46
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Cl)cc2)s1
InChIKey: WMNPGQSOKSNERU-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 625.03, ALogP 4.67, HBA 11, HBD 4, PSA 159.68, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(Cl)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CBUSJXVAUAXGKQ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 545.99, ALogP 4.06, HBA 9, HBD 2, PSA 137.49, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIKey: LPFLAELGEBVDJO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.81, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): CS(C)(=O)=Nc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: ARUHGKQPWCXCHG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.61, ALogP 3.6, HBA 6, HBD 2, PSA 104.7, QED 0.74
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIKey: QXJPSSFSARYFFB-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 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.4, ALogP 7.71, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3cc(Cl)cc(Cl)c3)c(N)n2)CC1
InChIKey: BXJSURZAQRYDJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.29, ALogP 2.94, HBA 6, HBD 3, PSA 110.16, QED 0.74
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C#N)N1Sc1ccc(F)cc1
InChIKey: VJUMGXLZSHPUNN-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.51, ALogP 4.69, HBA 7, HBD 1, PSA 94.8, QED 0.36
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: TWYDWNWWNWFHLB-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
InChIKey: WGKJQWSKWVWPGJ-HJHGLYDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 429.52, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZSFJFWHLJJYXII-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.38, ALogP 3.66, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4ccccc4-n4cccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: CTAYOOKHSWDOHL-UGCAPWQASA-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 515.53, ALogP 0.54, HBA 12, HBD 4, PSA 171.16, QED 0.25
Compound (SMILES): O=C1Nc2c(ccc3c2CCC3)-c2ccnc(c2)OCCn2cc(F)c(n2)S(=O)(=O)N1
InChIKey: ZZEGDNQRVRKVSB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production by AlphaLISA assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.46, ALogP 2.48, HBA 7, HBD 2, PSA 115.21, QED 0.55
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2)N1Cc2ccccc2C1
InChIKey: JNZJGIJHTIKBID-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484.64, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1
InChIKey: JAUCTTOPFSFTQT-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 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: QUVLXVGYUBUABP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 6968 nM (pChEMBL 5.159999847412109)
Descriptors: MW 617.63, ALogP 7.14, HBA 7, HBD 1, PSA 90.52, QED 0.21
Compound (SMILES): Fc1ccc(Cn2cc(Cn3ccnn3)c3ccccc32)cc1
InChIKey: UZKDBTUJWJRVOR-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 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 306.34, ALogP 3.47, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(NC(C)=O)c21
InChIKey: JMDGSRRQUURNEA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.71, ALogP 4.69, HBA 10, HBD 2, PSA 127.04, QED 0.23
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]ccc23)c2c1CCCC2
InChIKey: HBPKMDWXWAMBQA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 481.56, ALogP 3.82, HBA 4, HBD 4, PSA 115.54, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)c(=O)c2c1c1c(=O)c3ccccc3c1n2CCc1ccccc1
InChIKey: WURDZKJXXTVWKE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.48, ALogP 4.81, HBA 4, HBD 0, PSA 56.14, QED 0.4
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCc2ccccc2)cn1
InChIKey: DARDDSOTUUTCDQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(F)cc(F)c2)c1C1CC1
InChIKey: YNLBMPFRFVOROU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): C=CC(=O)NCc1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: ORNCIGFIQZVUML-UHFFFAOYSA-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 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 556.71, ALogP 4.7, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CO)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: NXZBCBSREQCJFM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.72, HBA 6, HBD 1, PSA 63.41, QED 0.57
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccc(C(F)(F)F)cn4)N3)cc21)C(C)(C)C
InChIKey: XZEITGJEQQQTTQ-IPQOISQHSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.47, ALogP 4.14, HBA 5, HBD 2, PSA 92.14, QED 0.62
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Br)s1)C2
InChIKey: YMBCNOATXSJKHV-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 release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.44, ALogP 2.64, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): Fc1ccc(Oc2cccc(NCc3ccc(OCCCN4CCCC4)cc3)c2)cc1
InChIKey: UCOVQIPYOVQQMN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 420.53, ALogP 6.09, HBA 4, HBD 1, PSA 33.73, QED 0.4
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: WEGMIRDEVYCIQA-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.47, ALogP 4.34, HBA 8, HBD 1, PSA 102.24, QED 0.43
Compound (SMILES): O=C(O)c1cc(Br)cc2c1NC(C(=O)O)C1CC=CC21
InChIKey: BKARIYJCQBWHLV-UHFFFAOYSA-N
Target: DNA adenine methylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEE8
Assay: Inhibition of recombinant N-terminal 6-His tagged Escherichia coli DAM using ODN1 and ODN2 as substrate incubated for 20 mins in presence of S-adenosyl-L-methionine by high-throughput FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.16, ALogP 2.69, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(O)CCc1nc2c(Cl)cccc2c(=O)n1CC(=O)NCc1ccccc1Cl
InChIKey: QJEUXRAEBATGBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.28, ALogP 3.04, HBA 5, HBD 2, PSA 101.29, QED 0.6
Compound (SMILES): Cn1ncc2c(Nc3ccc(C#N)cc3)nc(NCC3(N)CC3)nc21
InChIKey: PWXWKQLTVMTWKB-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 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.39, ALogP 1.88, HBA 8, HBD 3, PSA 117.47, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GYAIZZVMWJYEMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.61, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.67
Compound (SMILES): CC(F)(F)c1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)NC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIKey: PMZWTMFKBJBJKY-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 521.53, ALogP 4.51, HBA 9, HBD 4, PSA 138.09, QED 0.26
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cocn2)cc1=O
InChIKey: LMABFZNOSCTFBL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 548, ALogP 4.94, HBA 9, HBD 1, PSA 113.41, QED 0.28
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: VAIOCRXULQWGKI-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 459.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: UCYFQJBSENISAF-CVWNIFJYSA-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1020.28
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1
InChIKey: VBYDQSJJOWUWKL-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 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.4, ALogP 2.34, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CC4(CCN(c5ccc(C#N)c(Cl)c5)CC4)C3)cc2)CC1
InChIKey: JLLYDTGUGVZAMP-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 464.01, ALogP 3.71, HBA 5, HBD 0, PSA 53.82, QED 0.69
Compound (SMILES): O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1
InChIKey: NBCFKFUKUXVZQS-RUZDIDTESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.53, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.62
Compound (SMILES): COC(=O)CCC(CC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C
InChIKey: RXCJOCFDARLNSM-XYVUZYJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using (KTSAVLQSGFRKME) as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 667.68, ALogP 1.1, HBA 12, HBD 3, PSA 209.57, QED 0.13
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(O)cc2)n1
InChIKey: XEOOGEXLFPUORU-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: MJETWLQSXDSPMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.46, ALogP 3.14, HBA 8, HBD 1, PSA 91.89, QED 0.69
Compound (SMILES): Cn1ncc2c(Nc3cnc(C(F)(F)F)cn3)nc(NCC3(N)CC3)nc21
InChIKey: BIFPREDHWAQGAM-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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.35, ALogP 1.82, HBA 9, HBD 3, PSA 119.46, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCc3cn4c(n3)[C@H](O)[C@@H](O)[C@H](O)[C@H]4C(=O)O)cc2)cc1
InChIKey: DZCHEVPEHZOUQI-JSXRDJHFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 487.53, ALogP 1.17, HBA 8, HBD 5, PSA 161.98, QED 0.33
Compound (SMILES): CCOc1nc(NC(CO)c2ccco2)ncc1Br
InChIKey: KXEWXBNKLWIBQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 328.17, ALogP 2.38, HBA 6, HBD 2, PSA 80.41, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1Cl
InChIKey: FWAWUBPOSFYSMU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 299.76, ALogP 4.77, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCn3cc(C(=O)NCCNC(=O)CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)nn3)c3c(Cl)nc(N)nc32)c1C
InChIKey: DMHVIBANXHYOML-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1010.56
Compound (SMILES): CCC[P@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(NCCN(C)C)nc3)c2n1
InChIKey: WHRYMRWTWOLBPM-PMERELPUSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.47, ALogP 1.15, HBA 9, HBD 3, PSA 134.82, QED 0.43
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: PVAMFOYRKFKIHQ-NNNMOVKDSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3282.74
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: AFEQWGNGPHBWDT-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 305.34, ALogP 2.37, HBA 6, HBD 1, PSA 77.97, QED 0.78
Compound (SMILES): CNC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2)CC1
InChIKey: MBDGWXOXOJPTJA-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.98, ALogP 4.69, HBA 7, HBD 3, PSA 99.25, QED 0.39
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C(=O)O)c2)s1
InChIKey: KFIGGQQMSZYECI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 2.87, HBA 7, HBD 2, PSA 114.3, QED 0.71
Compound (SMILES): Cc1ccc(C)c([Se]C(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: YRMQTCWGULGUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.41
Compound (SMILES): CCOC(=O)c1sc(N(C)C(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: BOWGCEIYDFRYDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.51, ALogP 2.77, HBA 9, HBD 1, PSA 127.52, QED 0.51
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1
InChIKey: QQOXJDVCJMNEDC-DVECYGJZSA-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) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509, ALogP 4.81, HBA 7, HBD 1, PSA 73.28, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccc2)cc1NCc1ccc(F)cc1
InChIKey: QIQQZXIOGUZOFW-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.43, ALogP 4.99, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIKey: YJLSHHDKIOPEIU-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 549.58, ALogP 3.39, HBA 6, HBD 2, PSA 125.12, QED 0.5
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1[C@H](C)c1ccccc1OC(F)(F)F
InChIKey: PPMUOCIPRQOBKQ-LLVKDONJSA-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 570.33, ALogP 6.62, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CC(C)(C)Nc1c(-c2ccccc2)nc2sccn12
InChIKey: FJJLDWHAPOGRBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 271.39, ALogP 4.27, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(Cl)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KVYRATRIHSCQBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.89, ALogP 5.19, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(CNc2cc(F)cc3cccnc23)cn1
InChIKey: SKRPKLLDDWZXQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 410.54, ALogP 4.7, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccc(C(F)(F)F)c3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: NTUDXNURIXCYEX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.9, ALogP 5.6, HBA 8, HBD 0, PSA 78.22, QED 0.33
Compound (SMILES): Cc1cccc(N2CCN(C(C)CN(C(=O)c3ccco3)c3ccccn3)CC2)c1
InChIKey: OKDNSWGWUNCAGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.84, HBA 5, HBD 0, PSA 52.82, QED 0.62
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)cc4F)nn(C4CCCC4)c3c2)cc1
InChIKey: OQQOJKCOUYGLII-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.56, ALogP 6.82, HBA 5, HBD 2, PSA 84.58, QED 0.28
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RSJIYODUVAGVDD-KOMQPUFPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.36, ALogP 5.41, HBA 5, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WSZZQXQESRBTRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C(C)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: SHMKAHZOTDZUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.52, ALogP 3.17, HBA 7, HBD 1, PSA 88.41, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: XBBKUDGSXITMSM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate pre incubated for 5 mins followed by substrate addition measured after 1 mins by spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1C(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: OYWDPYPWQYZBBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 16.59 nM (pChEMBL 7.78000020980835)
Descriptors: MW 455.56, ALogP 3.61, HBA 7, HBD 1, PSA 106.09, QED 0.47
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3ccnc(C#N)c3)cc2O1
InChIKey: JTSYUBGYKRTQAR-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 > 100 nM (pChEMBL 7)
Descriptors: MW 452.47, ALogP 4.22, HBA 8, HBD 2, PSA 139.95, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)Nc2ccc3nnsc3c2)cc(C(=O)OC)c1
InChIKey: NQSROILJGGYNAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.42, ALogP 3.25, HBA 7, HBD 3, PSA 122.31, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1
InChIKey: BFPZEWKLYKONOE-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 578.67, ALogP 5.52, HBA 6, HBD 3, PSA 122.99, QED 0.21
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-VRAWNYFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): COc1ccn2c(-c3cncc(NCc4ccc(N5CCCC5)nc4)c3)cnc2c1
InChIKey: DMAISDLFBJSQFD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.49, ALogP 4.01, HBA 7, HBD 1, PSA 67.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 260.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(OCC4(C)COC4)cc3)ncc2C(F)(F)F)CC1
InChIKey: POLGNXZXYCBAHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 339.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.47, ALogP 3.41, HBA 7, HBD 1, PSA 62.75, QED 0.74