lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(N3C=COCC3)nc2n1
InChIKey: BZEHLFQSKBRQOG-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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.25, ALogP 2.8, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(Cl)c1
InChIKey: ODBDBMXVJIBLEY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 281.7, ALogP 0.46, HBA 4, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)CCl)nc2cc1OCCCN1CCCC1
InChIKey: FTQYZALHSAJGJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 505.06, ALogP 2.86, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VHSDKELMOZIECC-XMMISQBUSA-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 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 536.64, ALogP 4.18, HBA 8, HBD 1, PSA 102.24, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CPEROUVBIVTPJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 654.66, ALogP 1.73, HBA 13, HBD 2, PSA 170.76, QED 0.21
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)C5)cn4)sc23)c(F)c1
InChIKey: FPIGUVWKAJKWPY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 697.74, ALogP 7.77, HBA 9, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H](C)CO
InChIKey: LRRMSBQHICMFIV-GOSISDBHSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.54, ALogP 4.73, HBA 5, HBD 2, PSA 59.95, QED 0.5
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(C2(O)COC2)cc1
InChIKey: DHLLDGMCPFUWLT-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.81, ALogP 2.21, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): CC(C)c1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: IMQMMJYORCVTET-KEOWANKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.65, ALogP 7.15, HBA 2, HBD 2, PSA 46.06, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: MTMHGDWTOPYUBR-OALUTQOASA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.9, ALogP 3.69, HBA 7, HBD 4, PSA 127.53, QED 0.33
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4ccc5ccccc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: VVTVVFAWYGHZSL-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.53, ALogP 1.5, HBA 10, HBD 4, PSA 153.34, QED 0.28
Compound (SMILES): CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: YNNBDJQWDDDBRU-OAMJFVEXSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as dissociation constant by Tr-FRET assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 846.9, ALogP 2.13, HBA 14, HBD 5, PSA 255.84, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: XRLBKHJZDZFNAM-OFXOIJPASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1080.34
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N(C)C)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: IDMFGXFCFKUZIE-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.81, ALogP 5.29, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(OC)c2C#N)s1
InChIKey: GHNQZRSQHJXFIW-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 381.42, ALogP 3.05, HBA 8, HBD 1, PSA 110.02, QED 0.72
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: CWCAAHDFSQUHPZ-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.81, ALogP 3.55, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CC#N)c(=O)c2cc1F
InChIKey: SNLAGZCLTPKYKJ-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.61, ALogP 5.5, HBA 6, HBD 1, PSA 73.95, QED 0.37
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H]2[C@H](CO)[C@@H]2C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LLNURPOWMDHYAG-NDBXHCKUSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 562.51, ALogP 5.56, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCc5ccccn5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: PHULTNNROYWGRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.68, ALogP 8.34, HBA 7, HBD 0, PSA 80.02, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VZPXSEYTSFPPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCCF
InChIKey: SMOUXXKBECLANC-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 516.6, ALogP 3.12, HBA 10, HBD 3, PSA 143.79, QED 0.31
Compound (SMILES): COc1nn([C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIKey: YXWHISHHLLHZOG-VWLOTQADSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 545.98, ALogP 4.9, HBA 7, HBD 2, PSA 127.59, QED 0.29
Compound (SMILES): CCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: OPVKFGSBWZTAPU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.51
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1cccc(F)c1
InChIKey: ZEVWBYPHMAMCIO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 553.63, ALogP 5.76, HBA 6, HBD 2, PSA 92.61, QED 0.2
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: SPHOYUVWKPOSAH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 581.51
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: DGJWOUVPJXGQHZ-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 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 663.75, ALogP 2.79, HBA 11, HBD 4, PSA 170.66, QED 0.13
Compound (SMILES): O=C(NCc1cn2cc(C(O)c3ccccc3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: KEDUDPXYEALJTD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 397.44, ALogP 3.22, HBA 5, HBD 3, PSA 95.31, QED 0.42
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nn5c(c4c3)CN(C)CC5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: QVHHOHLJVUBCNU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.52, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)N(CCC2CCN(Cc3ccccc3)CC2)C(=O)NC1c1coc2c(Cl)cc(Cl)cc2c1=O
InChIKey: PCEFDTXXUQXRHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition measured Ellmans method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 598.53, ALogP 6.31, HBA 6, HBD 1, PSA 92.09, QED 0.31
Compound (SMILES): CCC(F)(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: XEXLWRQOMOKHBQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 497.56, ALogP 3.32, HBA 8, HBD 2, PSA 139.72, QED 0.46
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCOCC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: AMUDMWQYJMAZGP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 18.42 nM (pChEMBL 7.739999771118164)
Descriptors: MW 674.72, ALogP 5.61, HBA 8, HBD 2, PSA 110.09, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2ccccc2C(F)(F)F)nc1
InChIKey: QZLNLSPXFBSXJG-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2cncc(Cl)c2)cc1F
InChIKey: DAMRICVJBBLZFO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 232.65, ALogP 3.41, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)NCCO)C4)cc1F)(C3)C2
InChIKey: DWOMMAZLURRZKO-IXMACJLESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 514.64, ALogP 3.66, HBA 4, HBD 4, PSA 110.77, QED 0.46
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)COC2)c1cc(Cl)cc(Cl)c1
InChIKey: DBSLHSMXLVSRAL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.12, ALogP 5.22, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cn1c(CCC(C)(C)O)nc2cc(C(C)(C)O)c(NC(=O)c3cccc(C(F)(F)F)n3)cc21
InChIKey: HRMRCQCPDQTKCV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.49, ALogP 4.17, HBA 6, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: HLHIBKQQUQBPKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1
InChIKey: ACZZXYDKMNROMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 470.41, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](O)CC2)s1
InChIKey: BVCRAOAPTVIBLJ-BETUJISGSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CCCc3ccccc3)C2=O)c1I
InChIKey: QLPZNJWLUYAAEB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 478.33, ALogP 2.8, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCC(=O)NO)c12
InChIKey: OABQDWQBXSGEDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 4.26, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): Cc1ncc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)s1
InChIKey: IPENTVHFINUVIU-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.43, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: VLBXKHLNVGTPFC-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 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 379.39, ALogP 2.49, HBA 7, HBD 1, PSA 77.12, QED 0.76
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: CBYHAEJFNJOBTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 486.58, ALogP 4.62, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2cc3c(C(=O)N4CCC(N)CC4)c[nH]c3cc2-c2ccoc2)cc1
InChIKey: WEMBYMJVKDCTBX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.48, ALogP 4.53, HBA 4, HBD 2, PSA 99.05, QED 0.52
Compound (SMILES): CN(C)C(=O)C(NS(=O)(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSNCTIGQXVWPDO-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.49, ALogP 5.5, HBA 3, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCN2CCOCC2)CC1
InChIKey: FBIVXCLMLYZAEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 572.63, ALogP 4.31, HBA 7, HBD 2, PSA 91.73, QED 0.44
Compound (SMILES): CCc1cc(OC)c2nccc(N3COc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: HXBMBWNJVZICES-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 562.55, ALogP 5.47, HBA 8, HBD 0, PSA 87.3, QED 0.27
Compound (SMILES): O=C(c1cc(Br)c(O)c(Br)c1)n1ccc2cccnc21
InChIKey: SXUMSIUVXXSRLX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.04, ALogP 3.96, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)oc2c1
InChIKey: RVPFAYZZGKECRY-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.47, ALogP 2.02, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Br)c[nH]c12
InChIKey: PBWSNWNCNXLSKA-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: FOQRTFBODRTNCT-BUZMGHMJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.59, ALogP 3.32, HBA 7, HBD 4, PSA 116.22, QED 0.36
Compound (SMILES): COCCCNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: IDRLBDCYHXJAQD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.47, ALogP 1.4, HBA 8, HBD 2, PSA 102.03, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCN(C)CC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: XGCKMZYZRHDEBU-JOCHJYFZSA-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 addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 561.69, ALogP 3.53, HBA 11, HBD 1, PSA 115.99, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(Nc3nc(-c4cccnc4)cs3)c2)cc1
InChIKey: ICQVJINRUVWDJU-QWOOXDRHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 185.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 699.9, ALogP 6.31, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cnc21
InChIKey: UNPITZKIDQIVAZ-ARBMNXOXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 770.83, ALogP 3.37, HBA 15, HBD 4, PSA 261.87, QED 0.09
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: CJUARKYQFZUURR-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH peptide as substrate incubated for 10 mins measured after 90 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 <= 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 583.67, ALogP 4.01, HBA 8, HBD 3, PSA 123.32, QED 0.28
Compound (SMILES): C[n+]1ccnc(I)c1
InChIKey: CXFJZYUMQXIIQM-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.46
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc([N+](=O)[O-])cc3)O2)nc(N2CCOCC2)n1
InChIKey: ANXIJXWLHRFJMM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cccs1)C2
InChIKey: DQAYPEJKRTUXAR-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.14, ALogP 4.92, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2cc(F)ccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: ODAHKZVTGCELCP-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): COc1ccc(-c2nn([C@@H](C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: ZNCDEDBKQOCMSJ-AWEZNQCLSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.95, ALogP 5.22, HBA 9, HBD 1, PSA 109.56, QED 0.34
Compound (SMILES): O=C(CCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1)NO
InChIKey: DNAPLANBFMKGPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 436.42, ALogP 1.03, HBA 6, HBD 5, PSA 139.45, QED 0.32
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2ccc4[nH]ncc4c2)n3C)C[C@@H]1CC#N
InChIKey: QWDPXZQJFRUHMP-VXKWHMMOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.1, HBA 9, HBD 1, PSA 119.2, QED 0.36
Compound (SMILES): COc1ccc2c(c1Nc1cccc(C(F)(F)F)c1)CN(C#N)C2
InChIKey: GCTSHJXOIFKTDC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.31, ALogP 4.25, HBA 4, HBD 1, PSA 48.29, QED 0.85
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc[nH]c1
InChIKey: JQFSVZICPIRKFU-ZSOIEALJSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.3, ALogP 2.52, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3nsnc23)c2ncccc2c1
InChIKey: KZWWEGJMYGYLRS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCL8-activated CXCR2 (unknown origin) overexpressed in human U2OS cells preincubated for 30 mins followed by CXCL8 addition measured after 5 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.43, ALogP 3.05, HBA 7, HBD 1, PSA 94.07, QED 0.59
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1
InChIKey: ZXNKLLQATJHCGU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 518.62, ALogP 4.43, HBA 9, HBD 3, PSA 107.96, QED 0.34
Compound (SMILES): O=c1[nH]c(-c2ccccc2O)nc2cc(O)c(O)c(O)c12
InChIKey: QAEHNJVQYRMTTQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 18285 nM (pChEMBL 4.739999771118164)
Descriptors: MW 286.24, ALogP 1.41, HBA 6, HBD 5, PSA 126.67, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DXPPEGVRWQPFID-XSLAGTTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.6, ALogP 1.28, HBA 6, HBD 4, PSA 142.7, QED 0.34
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: ZCOPIRBPZIGHDU-CYZZXXEPSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 622.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 767.36, ALogP 5.34, HBA 10, HBD 2, PSA 141.89, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: VFVNXNWHISGYLD-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 347.35, ALogP 0.03, HBA 8, HBD 2, PSA 94.08, QED 0.68
Compound (SMILES): Cc1cnc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ccccc23)c(O)c1
InChIKey: PCUPBMFHUSEREU-CQSZACIVSA-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 nigericin addition measured after 30 mins by ELISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.44, ALogP 3.21, HBA 6, HBD 2, PSA 74.17, QED 0.76
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(=O)N(C)C)cccc34)CC2)s1
InChIKey: ZUTGATJOERBTMC-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 576.71, ALogP 2.08, HBA 11, HBD 2, PSA 149.96, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: TTZBZGQUWLDZQN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 821.89, ALogP 3.78, HBA 12, HBD 1, PSA 180.24, QED 0.25
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1
InChIKey: SSORSZACHCNXSJ-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.27, ALogP 3.49, HBA 7, HBD 2, PSA 99.65, QED 0.65
Compound (SMILES): Nc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: QLIYALIEGDJFJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.49, ALogP 3.79, HBA 7, HBD 2, PSA 76.3, QED 0.52
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3cc(OC)ccc3c2)c(C(F)(F)F)c1
InChIKey: NGXTUMLWXVZOKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.39, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: GFTYHVCWEKQDJQ-FOWTUZBSSA-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 577.7, ALogP 4.34, HBA 6, HBD 2, PSA 114.04, QED 0.35
Compound (SMILES): COCCCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
InChIKey: CDOUYADANCIGNZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.43, ALogP 3.97, HBA 6, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1
InChIKey: UAJUJYISZRMKBT-RMKNXTFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 332.78, ALogP 4.35, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc(C(=O)NO)ccc1Cn1ccc2cc(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: WYYYPNVABFUNGR-VIBOSYLXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(O)cc2)CCCCC1
InChIKey: PBMHJCCMASLPPP-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.5, ALogP 3.44, HBA 5, HBD 3, PSA 111.21, QED 0.56
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)ncnc2n1C1CCN(c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)CC1
InChIKey: NSTGHDBYWYMNMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 205.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 614.8, ALogP 7.3, HBA 8, HBD 1, PSA 82.42, QED 0.21
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: VKSSIXZETBBSJT-LJQIRTBHSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.52, ALogP 6.7, HBA 5, HBD 4, PSA 99.69, QED 0.25
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCC(N(C)C)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: MMGVIQXQPXLHQK-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 499.56, ALogP 4.03, HBA 7, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: XAHSIJXGZCIRNB-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 543.26, ALogP 5.14, HBA 7, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3cc[nH]c23)CC1
InChIKey: YNBVAEYEVJPIED-KOMQPUFPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.41, ALogP 3.04, HBA 4, HBD 2, PSA 71.94, QED 0.77
Compound (SMILES): CC(C)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1
InChIKey: MPPGNUPHQUKJHF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 474.47, ALogP 4.07, HBA 6, HBD 2, PSA 145.97, QED 0.29
Compound (SMILES): CCCCO[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIKey: DCQZGTQVHYQLJT-BQHMLIOBSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PPP5C (unknown origin) phosphatase domain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 258.27, ALogP 0.74, HBA 4, HBD 2, PSA 93.06, QED 0.68
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C)(C5)N6)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SAUFKJJBNJIKOW-SOLCCORKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 613.68, ALogP 5.7, HBA 7, HBD 2, PSA 73.75, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1
InChIKey: ZFLXPGGPAONDIE-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 3.21, HBA 4, HBD 3, PSA 95.69, QED 0.53
Compound (SMILES): COc1ccc(CN(c2ccc(I)cc2F)c2c(C(=O)NOC[C@H](O)CO)ccc(F)c2F)cc1OC
InChIKey: LODTXSLZYGEQGD-MRXNPFEDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 632.37, ALogP 4.08, HBA 7, HBD 3, PSA 100.49, QED 0.22