lovingscience/chembl-v37-raw-activities huggingface dataset:
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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)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](C)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](C)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: SVURHHKDBAETFY-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 3282.74
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: CWEKCMUQYRQPRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 510.95, ALogP 4.8, HBA 10, HBD 1, PSA 118.79, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccco1
InChIKey: HDTFOGSBXRWPPT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.38, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: ZBLGVBFQWBVFAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 457.33, ALogP 4.83, HBA 6, HBD 2, PSA 89.03, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1NC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: BGKMPMGNJWNKHW-CXDXLJMYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 57270 nM (pChEMBL 4.239999771118164)
Descriptors: MW 472.54, ALogP 6.06, HBA 3, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): C[C@](O)(Cn1cc(C#N)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: YQRHMXJUBAVRCI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.35, ALogP 3.33, HBA 6, HBD 2, PSA 114.73, QED 0.62
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(F)cn1
InChIKey: YMTWJDCPCBQOIJ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(CC)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: DROWJVKUNLDXKB-BIHWLCQNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.81, ALogP -0.98, HBA 11, HBD 5, PSA 203.14, QED 0.19
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: QNHHCPBFZKIRHK-WUFNNDNKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1014.92
Compound (SMILES): C1=C(c2c[nH]c3cccc(-c4ccccc4)c23)CNCC1
InChIKey: AVDPQTIOXLYHMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 874.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CNCCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3n2)cn1
InChIKey: ZGSBXSSFJPOMOU-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 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 478.58, ALogP 2.79, HBA 8, HBD 1, PSA 102.24, QED 0.39
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C5CC5)c4)nc3c2)cnc2c1NCCO2
InChIKey: XEKBWCJTSQBREW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.47, ALogP 3.66, HBA 9, HBD 3, PSA 115.8, QED 0.43
Compound (SMILES): O[C@]12C[C@@H]3C[C@H](C1)[C@H](Nc1c(-c4cn[nH]c4)cnc4[nH]ccc14)[C@@H](C3)C2
InChIKey: GRNVQRLQIUHOOP-FZRRDAJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): Nc1c(/N=N/c2ccc(Oc3ccccc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: GTBQYHRKGPKDOZ-OCOZRVBESA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of XCT (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.46, ALogP 5.88, HBA 6, HBD 2, PSA 114.34, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)nc1
InChIKey: VGLSPBMOSOBBBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant human SIK2 by caliper based kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.09, ALogP 5.62, HBA 8, HBD 1, PSA 89.96, QED 0.32
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)cc(CC3CCCCC3)n2)CC1
InChIKey: KCOHZYNPHMOSFJ-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 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 349.52, ALogP 4.62, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3ccccc3C(F)(F)F)nc(-c3ccccc3)n2)cc1
InChIKey: YEKAERLTMFUEGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 630.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.39, ALogP 5.79, HBA 6, HBD 2, PSA 97.23, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-LBPRGKRZSA-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 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(-c4ccc(C(N)=O)cc4)nn3)cc2)nc2ccsc12
InChIKey: GWWKJRCODSBLFP-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 558.63, ALogP 6.06, HBA 10, HBD 2, PSA 144.63, QED 0.24
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCCSC(=S)N2CCCCC2)c1
InChIKey: VMJVSRHXIUMQAQ-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 26680 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.63, ALogP 4.41, HBA 6, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc2c(c1)OCCn1nccc1-2
InChIKey: VDHJMPYMFPPTBO-VASSOYJASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.45, ALogP 3.1, HBA 5, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): CC(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: YDALHVANDWLREZ-GZTJUZNOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 292.38, ALogP 4.73, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C(C(=O)NC2)[C@@H]1[C@H](C)CCC=C(C)C
InChIKey: OCOZRMQOXRQSMF-VMCOHINHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate relative to control
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 359.51, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CBPJNERTYXQZQU-FOCCPXBLSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1793.2
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CO)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: LLBYYBOITNWZRN-JOCHJYFZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.59, ALogP 2.54, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: FKKFATWLLJEVRN-QPXQOZNCSA-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 500.56, ALogP -0.74, HBA 12, HBD 4, PSA 165.81, QED 0.32
Compound (SMILES): O=C1CC[C@@H](C(=O)NCc2cccc(S(=O)(=O)F)c2)N1
InChIKey: CJYCQQJXIMHETF-JTQLQIEISA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 0.24, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): Cn1ncc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21
InChIKey: WVCCRUQBBDFUDD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS induced human THP-1 cells assessed as reduction in IL-1beta production preincubated for 3 hrs followed by nigericin addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 3.06, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CCN)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MPTXEXPHMSUQOF-RQXXJAGISA-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 485.55, ALogP -1.43, HBA 12, HBD 5, PSA 182.6, QED 0.28
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(OC)c1
InChIKey: ZLNBWTQCAXUQJD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.46, ALogP 3.46, HBA 9, HBD 1, PSA 113.28, QED 0.42
Compound (SMILES): CCOC(=O)CCCCCCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)c(OC)c2)CC1
InChIKey: NYXKYJBZXHMPDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 601.75, ALogP 5.22, HBA 10, HBD 1, PSA 103.37, QED 0.22
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](OC)[C@@H]4C)nc3n2)c(F)c1
InChIKey: XQLVUBHZJVJLRX-APPDUMDISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 460.49, ALogP 1.67, HBA 8, HBD 2, PSA 126.41, QED 0.57
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WCXDZFASSZCUCV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 590.66, ALogP 3.48, HBA 9, HBD 4, PSA 158.19, QED 0.16
Compound (SMILES): Cn1cc(C#N)[n+](C)c1
InChIKey: OFIDDJQZAXVXPA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 122.15, ALogP -0.28, HBA 2, HBD 0, PSA 32.6, QED 0.44
Compound (SMILES): O=C1COc2ccc(N3CC(CNC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: XJAPVFDVPQVNTP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.85, ALogP 2.15, HBA 6, HBD 2, PSA 92.79, QED 0.8
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cc12)OCCC(=O)N3C
InChIKey: OPANYQPINKJQDO-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.43, ALogP 4.88, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COC(=O)COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: MRINSMGSMXBCRP-PMACEKPBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 541.94, ALogP 3.23, HBA 9, HBD 4, PSA 153.83, QED 0.27
Compound (SMILES): Cc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIKey: UEGCPFHBHKTNDY-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 458.48, ALogP 4.59, HBA 5, HBD 2, PSA 78.35, QED 0.58
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CNc1nc(=O)c(-c2cccc(C#N)c2)c2cc(C(F)(F)F)ccn12
InChIKey: VHZVCCGSKWYBBS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.3, ALogP 3.29, HBA 5, HBD 1, PSA 70.19, QED 0.77
Compound (SMILES): CCN1C(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
InChIKey: QZAWLGBXKSMBQC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 485.55, ALogP 4.13, HBA 9, HBD 3, PSA 129.3, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cncc2F)cc1
InChIKey: SIKFRZMFRXETFE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 676.62, ALogP 5.09, HBA 10, HBD 2, PSA 119.72, QED 0.16
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KMCOEZSUHBOPCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 652.06, ALogP 8.14, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCCC(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: LKPRQLYLRGGSKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 607.77, ALogP 4.99, HBA 6, HBD 1, PSA 105.25, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MYUITEJWJZHTBH-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1136.33
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccc(F)c1
InChIKey: IJHPCPJVNVJMJN-SNAWJCMRSA-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-dUTP incorporation
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 612.73, ALogP 5.95, HBA 8, HBD 2, PSA 134.23, QED 0.22
Compound (SMILES): COc1ccc(C(c2ccccc2O)N2CCN(c3cnccn3)CC2)cc1
InChIKey: YDDRIPNNXSTOBN-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.46, ALogP 3.1, HBA 6, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COc1ccc(CCN(C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: JOFSFLYHVDWKMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): O=C1N(Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]3(O[C@]12O)C(=O)Nc1ccccc13
InChIKey: YXAJPNWCYAVHMD-LWDBSWEGSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of GST-tagged SMYD3 (unknown origin) using biotinylated MAP3K2 peptide as substrate incubated for 1 hrs by TR-FRET based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.37, ALogP 3.76, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)O)c1nnc(C)n1-2
InChIKey: WSYLTXUNMXZHLY-HNNXBMFYSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.94, ALogP 3.39, HBA 7, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: YQDLZARCHLAKFC-NHCUHLMSSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 588.68, ALogP 4.14, HBA 7, HBD 1, PSA 90.9, QED 0.5
Compound (SMILES): COCCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: RJHREQOUJMQXBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.48, ALogP 2.8, HBA 9, HBD 3, PSA 137.69, QED 0.3
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: OHVCEEHTXZCEQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.39, ALogP 2.67, HBA 4, HBD 2, PSA 83.54, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: NBHLKWNIOVAGAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCOCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: RZEXCBIQBLPVHE-UQIIZPHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 24902 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.77, ALogP 4.87, HBA 8, HBD 2, PSA 113.68, QED 0.3
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)N1CCC(F)(F)C1
InChIKey: PTLIGCVGPQRHIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)nccc3c2)C1
InChIKey: PSISXJRVAJPIDY-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 105 mins by HTRF assay
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.54, ALogP 4.9, HBA 5, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIKey: ICGMMLTUQDVAST-HEZDJTGRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 639.72, ALogP 1.88, HBA 6, HBD 4, PSA 153.78, QED 0.27
Compound (SMILES): O=C1CCC(CS(=O)(=O)c2ccc(F)cc2)C(=O)N1
InChIKey: YCGRFYCBBZDEKG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 285.3, ALogP 0.65, HBA 4, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: HTKZVRGBBRJGKS-ZYMOGRSISA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 501.55, ALogP 1.68, HBA 9, HBD 2, PSA 137.49, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3C)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: UCOFOQHPXWTILH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 8008 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCC)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: HNTZWZZVCSPVRA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.64, ALogP 5.64, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): C.N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JBVVIMKHJVYTHF-LWMNGTQESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1387.45
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)CC2)[C@@H]1N
InChIKey: CNWPAKCFVFDYQN-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.99, ALogP 3.14, HBA 9, HBD 2, PSA 116.07, QED 0.61
Compound (SMILES): CC(O)CNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OQERVVRINKKCEY-QEXQHWPXSA-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 417.43, ALogP -1.47, HBA 11, HBD 5, PSA 173.57, QED 0.33
Compound (SMILES): CCCN1CCN(c2cccc(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4C)c4ccccc34)c2C)CC1
InChIKey: JDANLNNEJAOTKB-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.73, ALogP 6.04, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): Cc1nnc2ccc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)cn12
InChIKey: QKNMBANSUOLDTB-ZDUSSCGKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 267.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.46, ALogP 3.15, HBA 6, HBD 2, PSA 91.21, QED 0.56
Compound (SMILES): Cc1cccc(Nc2ncnc3sc(-c4cccnc4C)cc23)c1
InChIKey: VTOHCGSUXDOKQC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.43, ALogP 5.11, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): CN1CCC2C(C1)c1ccccc1N2Cc1ccc(C(=O)NO)cc1
InChIKey: FOHYFZOKHMZCQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc (379 to 382 residues) as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.42, ALogP 2.61, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2ccc(=O)[nH]c2)c1=O
InChIKey: ZVWFETPGNNAEOP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.3, ALogP -0.83, HBA 7, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CSc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: ZLUFXDBYYTWXFI-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.54, ALogP 4.24, HBA 5, HBD 1, PSA 87.15, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc1
InChIKey: LXGQLXLSJFGRPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([S@@+]([O-])CC(=O)O)cc2)c1
InChIKey: MNEZFJYCAMIMED-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 45.34 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.49, ALogP 4.74, HBA 3, HBD 1, PSA 69.59, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(CC)CC3)nc2N1C1CCCC1
InChIKey: NXQOLMGRMCDKAS-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 576.75, ALogP 3.26, HBA 9, HBD 1, PSA 97.38, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIKey: MUGAIMYMFUOCEB-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 43.93 nM (pChEMBL 7.360000133514404)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(O)c2)cs1
InChIKey: KPWZZHNCABTUGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.61, ALogP 3.99, HBA 10, HBD 2, PSA 122.89, QED 0.23
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC4CC4)CC[C@H]3[C@H]12
InChIKey: UWUHTWOURMCKKX-MZRRINJFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.67, ALogP 4.72, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-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 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: TWDAYUKEAHMUJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.52, ALogP 3.54, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1OC(F)(F)F
InChIKey: MBBJXOXVLVEALX-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.86, ALogP 5.29, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): Nc1cc(OCCOCCOc2cc(N)nc3ccccc23)c2ccccc2n1
InChIKey: KSSIMIMHIPCVPB-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): O=C1C[C@H](c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)cc(F)c3[nH]2)n1)S(C)(=O)=O
InChIKey: COCWGMSYYWUEJO-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): O=C(NCc1cn2cc([C@H]3COC[C@@H](C4CCCCC4)N3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VWNBXJCTWIUDAH-XZOQPEGZSA-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 = 81.26 nM (pChEMBL 7.090000152587891)
Descriptors: MW 486.58, ALogP 2.88, HBA 8, HBD 2, PSA 102.03, QED 0.45
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1
InChIKey: NJLMHMDGCCRWFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.89, ALogP 6.46, HBA 5, HBD 2, PSA 69.73, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: NOZCDYQBQNMTBZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 48.04 nM (pChEMBL 7.320000171661377)
Descriptors: MW 738.29, ALogP 6.68, HBA 8, HBD 3, PSA 121.25, QED 0.09
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncsc3n2)C1
InChIKey: QTORWETWLFGNQW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.39, ALogP 3.76, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C[C@H](C[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PQTKJYVVNLOQQG-RWXNYWIFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.7, ALogP 4.92, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1
InChIKey: VOXHNNQHNDOGSK-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3c1OCCO3)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: NMCFSJNMHXNVFH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 505.55, ALogP 3.08, HBA 7, HBD 1, PSA 110.18, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cc(-c2cccc(O)c2)on1
InChIKey: YVMJJGSNNOSRKP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 258.28, ALogP 2.33, HBA 4, HBD 2, PSA 75.36, QED 0.89
Compound (SMILES): Cc1cc(-c2ccc3nnn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: FBKYJOXKDYLZHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: RAAXTZGVISGRIB-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 744.85, ALogP 7.61, HBA 7, HBD 1, PSA 119.08, QED 0.17