lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2nccc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2n1
InChIKey: SLFDERBLGHPFKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 500.45, ALogP 4.99, HBA 6, HBD 1, PSA 77.75, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: LDTKIVFNQLCYJK-IBGZPJMESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 487.92, ALogP 3.48, HBA 5, HBD 4, PSA 141.67, QED 0.31
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nccs1
InChIKey: BPZODYNOGCTFMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.34, ALogP 4.98, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cccc5cnccc45)cc3s2)c1
InChIKey: QSNRJTHSVDODNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 6.06, HBA 4, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)cc(F)c3F)n(-c3ccncn3)c2C1
InChIKey: HXPQMNQSHPIRDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DQDANHBMQYIOPH-UIOOFZCWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.42, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1C1CCN(CC(F)F)CC1
InChIKey: IIKFZLWCVDOGJV-BXVZCJGGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 615.12, ALogP 4.76, HBA 8, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: VBBDUIAGZNUOLM-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 555.53, ALogP 4.92, HBA 6, HBD 3, PSA 114.99, QED 0.22
Compound (SMILES): COc1c(F)cccc1C(O)CCNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F
InChIKey: WGSZIBOZZBGNJW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.48, ALogP 3.43, HBA 7, HBD 3, PSA 114.77, QED 0.38
Compound (SMILES): C/N=C(/c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1C(F)(F)F
InChIKey: VZMZADARTQDNJV-INKHBPHZSA-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
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.47, ALogP 6.12, HBA 6, HBD 1, PSA 97.75, QED 0.35
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-HNNXBMFYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of GST-tagged human MALT1 (325 to 760 residues) extracted from Escherichia coli BL21 RIL cells using Ac-LRSR-AMC as substrate pre-incubated for 30 mins followed by substrate addition and measured for 1 hrs by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: WHPJJMZENVEHJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.98, ALogP 5.17, HBA 6, HBD 0, PSA 69.19, QED 0.39
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4)nc(N4CCCCC4)n3)C2)C1
InChIKey: XRMABVCMBTXAKP-LMSSTIIKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 644.78, ALogP 2.57, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): O=C(Nc1c[nH]c2ccc(F)cc12)N1CCc2oc3c(Cl)c(Cl)ccc3c2C1
InChIKey: KODIJFLBHUAFSE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.26, ALogP 5.95, HBA 2, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CHXRGEQTPBMEMN-MFNDAORKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NHJIXLYKSHTHSH-HATCYVNFSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.58, ALogP 4.82, HBA 5, HBD 0, PSA 84.23, QED 0.59
Compound (SMILES): O=C1C(Nc2ccc(F)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: ZDHVZFOONDOVMD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.4, ALogP 4.22, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: RLAHYJNCFMFLAY-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.3, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZZPVQJWLQXQXDM-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.46, ALogP 4.65, HBA 6, HBD 2, PSA 95.12, QED 0.53
Compound (SMILES): N=C(N)c1cc(-c2ccccc2)c(-c2cncn2CCN)s1
InChIKey: NTJUXVTZPMWWMS-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 311.41, ALogP 2.52, HBA 5, HBD 3, PSA 93.71, QED 0.5
Compound (SMILES): CCCn1ncc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)c1C#N
InChIKey: ZVJGSCWNYSSRGC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.83, ALogP 3.1, HBA 5, HBD 2, PSA 103.57, QED 0.73
Compound (SMILES): CSc1cnc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIKey: OWYFEJCDCWSOGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey CV-1 cells incubated for 60 mins by TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.33, ALogP 3.46, HBA 4, HBD 1, PSA 69.54, QED 0.73
Compound (SMILES): CCCNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: NVULFGKZTMAKQL-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.5, ALogP 6.03, HBA 5, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(C(=O)O)ccc32)cc(C)c1Cl
InChIKey: AFIYWSITQRIMOL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL-2 (unknown origin) as assessed as inhibition constant
Measurement: Ki = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.84, ALogP 5.08, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: JDHYSUZGZSFTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.45, ALogP 4.37, HBA 4, HBD 2, PSA 79.26, QED 0.53
Compound (SMILES): CN(CCO)[C@@H]1CCN(c2ccc(N3CCC(NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)C1
InChIKey: NDJZODWKNAOUPR-QNSVNVJESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 507.97, ALogP 3.05, HBA 5, HBD 3, PSA 88.15, QED 0.54
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCNC(C)=O
InChIKey: FHEAEHQWSLVNBC-RPBOFIJWSA-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) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.6, ALogP 4.33, HBA 6, HBD 2, PSA 81.71, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C/c2ccc(N)cc2)cc1OC
InChIKey: KBQPDZSAQNLMGC-SNAWJCMRSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.34, ALogP 3.85, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: RBMFBPYWDNUFFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)NCc1ccccc1
InChIKey: RZXRZNJXOTZHGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.38, HBA 6, HBD 3, PSA 97.86, QED 0.64
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6cccc(F)c6)c5=O)cc4)c23)c1
InChIKey: SRXDFFHPTCKMBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): O=C(c1cnc(NCc2ccccc2F)s1)N1CCC2(CCOCC2)C1
InChIKey: LEZODWMCRFEXNJ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 3.54, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): N#Cc1ccc(C[n+]2cn(C[C@H](Cc3ccccc3)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)cc1.[Br-]
InChIKey: YNDAJYRWCFWWBE-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 391.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 622.59, ALogP 7.32, HBA 3, HBD 2, PSA 73.73, QED 0.14
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2C[C@H](O)CCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: XFCVZKGTDBJYAR-LCZVWEAUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 567.09, ALogP 2.88, HBA 9, HBD 4, PSA 156.76, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-APWZRJJASA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1ccc2ncc(-c3ccc(O)cc3)nc2c1
InChIKey: PUFFGOYTLAOIKW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(-c4ccc(N5CCNCC5)cc4)cc23)cc1OC
InChIKey: TVUQNCFEYHUBIM-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 (unknown origin)
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.52, ALogP 4.93, HBA 4, HBD 2, PSA 49.52, QED 0.49
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: QQFXSUBMUAPPIA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 25980 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.42, ALogP 3.35, HBA 6, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): Cn1cc(-c2ccncc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: HSCINYMWAHKRBG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.74, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIKey: SNSGGCFOVTXDBT-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.51, ALogP 3.41, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIKey: AIVDXTXHFRELCI-FNZWTVRRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.63, ALogP 5.39, HBA 5, HBD 1, PSA 80.46, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ncnc4oc(-c5cnn(C)c5)c(-c5cccc(N)c5)c34)cc2)c(=O)n1-c1ccc(F)cc1
InChIKey: HMIOLNAWNNYHFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 627.64, ALogP 6.52, HBA 10, HBD 2, PSA 143.09, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCNC3)cc2F)S(=O)(=O)N1
InChIKey: GCQFYWPWFKKSPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.35, ALogP -0.14, HBA 5, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: OQAXMSONBVCGKG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)NC2(C(F)(F)F)COC2)CCN1C(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: MFJXSNAAGFGVEO-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 474.39, ALogP 1.57, HBA 4, HBD 2, PSA 94.74, QED 0.51
Compound (SMILES): CCc1ccc2c(c1)CCC(CC(C)C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: BJTJNLOASVJASX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.69, ALogP 5.1, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc2)CC1
InChIKey: SOSUWWIDVHAAJV-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.59, ALogP 4.13, HBA 7, HBD 1, PSA 58.45, QED 0.63
Compound (SMILES): C[C@H]1CN(c2nc3ccccc3s2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: LZVMCSXGZQJJPL-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 436.52, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2cccc(CN)c2)cc(OC)c1OC
InChIKey: BSBLPAMJFBNHHN-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.37, ALogP 3.34, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): C=CCOc1cc(CCCCCCCCC)[nH]c(=O)c1
InChIKey: UFJCSHJJPLFLGE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 277.41, ALogP 4.23, HBA 2, HBD 1, PSA 42.09, QED 0.49
Compound (SMILES): Cc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)cc1
InChIKey: LFBUFCCINPOMMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CCOC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIKey: WXMZSYVMUJFKGI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.58, ALogP 5.46, HBA 5, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: KKEZHDZVVOZPDM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 3.88, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)c(C)c1
InChIKey: FNQRGODLNVJHMU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 4.96, HBA 4, HBD 1, PSA 66.32, QED 0.62
Compound (SMILES): CN(C)CCSSCCNC(=O)c1ccc(C=O)cc1
InChIKey: VQYVIMOSVQYWLD-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of human full length 14-3-3beta expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 312.46, ALogP 2.17, HBA 5, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): O=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1COCc1ccc(C(F)(F)F)cc1
InChIKey: MPLFWLYMJJCPKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase incubated for 30 mins by strand transfer activity
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 394.31, ALogP 4.51, HBA 4, HBD 2, PSA 105.46, QED 0.47
Compound (SMILES): CCSc1cc(OC)c(CC(C)N)nc1OC
InChIKey: JCJOZNVSNWIQLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.37, ALogP 2.1, HBA 5, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): COc1cccc(C[n+]2cn(C[C@H](Cc3ccccc3)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)c1.[Br-]
InChIKey: WHYCZVMBGXYMAS-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 247.05 nM (pChEMBL 6.610000133514404)
Descriptors: MW 627.61, ALogP 7.46, HBA 3, HBD 2, PSA 59.17, QED 0.13
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C1CCCC1
InChIKey: JIFQKOIYENHWGM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.1, ALogP 3.5, HBA 9, HBD 2, PSA 97.3, QED 0.52
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@H](O)C5)CC4)cc3)CC2)nc1
InChIKey: WBARMXBTRKACDP-AMVUTOCUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.65, ALogP 4.11, HBA 6, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): CN1CCC(Nc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: PRXUWGOLMWMTQI-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 632.65, ALogP 7.86, HBA 7, HBD 3, PSA 78.24, QED 0.19
Compound (SMILES): N#CC1C(N)N2CCCNC2C(C#N)C12C(=O)Nc1ccccc12
InChIKey: MINIKUTUYGZASU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.37, ALogP 0.08, HBA 6, HBD 3, PSA 117.97, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: RIDWKTNSCBZNJP-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 589.05, ALogP 4.74, HBA 10, HBD 1, PSA 128.63, QED 0.26
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Cl)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: YVIWAEHUZYMEMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.91, ALogP 4.64, HBA 3, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=C(O)CCCOc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: JJLAAMSXNYQLPR-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.47, ALogP 5.48, HBA 5, HBD 3, PSA 106.12, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccs2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: TVWONVWBECUXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC[C@H]1CO
InChIKey: UUMNNQDPTFAARA-VWLOTQADSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 604.74, ALogP 2.62, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1N1CNc2c(F)cccc2C1=O
InChIKey: RKEDIKFFHILOMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 496.54, ALogP 5.15, HBA 5, HBD 3, PSA 89.84, QED 0.32
Compound (SMILES): CC(=O)OCC#Cc1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: HNAHMTPBCCJCMH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.36, ALogP 4.05, HBA 5, HBD 3, PSA 101.68, QED 0.43
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CCCN)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FXEGFAUDGBGMLF-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 811.85, ALogP 5.98, HBA 10, HBD 8, PSA 262.07, QED 0.06
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: ZCAOUZMHVSTCNB-TYXXIYOTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1156.55
Compound (SMILES): O=Cc1ccc2c(c1)[C@H](c1cc(O)c(I)c(O)c1)[C@@H](c1ccc(O)cc1)O2
InChIKey: AKZQAHWBLDZWPN-PZJWPPBQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 474.25, ALogP 4.49, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccncn1
InChIKey: RFTVKQOPMOWHKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(Cl)c(Cl)c1
InChIKey: SQJPCTAGKZBIIZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 524.33, ALogP 4.83, HBA 6, HBD 3, PSA 105.54, QED 0.34
Compound (SMILES): CCOc1ccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)cc1
InChIKey: SOGXJWHXQUXSFC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 320.35, ALogP 3.09, HBA 3, HBD 3, PSA 74.35, QED 0.39
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc(Cl)cc6)[C@H](OC(=O)c6ccc(Cl)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: SXRDWSDUGPXYNH-WHMWSXRXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 781.81, ALogP 9.18, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(C#N)c3)cs2)c1
InChIKey: PWYXRYKVMKYUSX-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 3.91, HBA 5, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): O=C(NC1CCOCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: RREUJKDKWCRGAK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 483.97, ALogP 5.18, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): CC(C)OC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ZEJZEXDMCWMQHV-CECJQHFESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.58, ALogP 3.92, HBA 5, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): Cc1c(C(=O)NNC(=O)Nc2ccccc2)sc2nc3ccccc3n12
InChIKey: ZAIXJKNFYYBUFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 437.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.42, ALogP 3.32, HBA 5, HBD 3, PSA 87.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
InChIKey: XIAJOHGFYYGBFJ-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.37, ALogP 1.46, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): CCCn1cc(-n2cc(NC(=O)Nc3ccc(C(=O)O)cc3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: PRLGGJVAYOMXBW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 965.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.52, ALogP 4.43, HBA 7, HBD 3, PSA 123.18, QED 0.33
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(Cl)c(Cl)c(Cl)c4)nc3C2)cc1
InChIKey: ICROUYHZVDAVQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.74, ALogP 6.1, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)CC(=O)Nc1ccccc1N
InChIKey: PWGLCFRMYGCXCL-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.67, ALogP 6.12, HBA 6, HBD 3, PSA 98.5, QED 0.2
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): N#Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: FVMYBPBOAPQFCW-ZMTVJDMPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.66, ALogP 5.95, HBA 6, HBD 1, PSA 90.72, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)cc2)CC1
InChIKey: GOSWDXYVQJYCAG-SAPNQHFASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR in Escherichia coli DH5 transfected with lacZ reporter and JN105 production plasmid incubated for 4 hrs by beta-galactosidase reporter based miller test
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.49, ALogP 4.11, HBA 5, HBD 0, PSA 43.16, QED 0.66
Compound (SMILES): CCCCCN1CCc2ccsc2C1CN
InChIKey: IVEJXGPLZBDGKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.4, ALogP 2.8, HBA 3, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)cc3)c2)s1
InChIKey: UOYQTBXXHIABJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.64, ALogP 5.26, HBA 6, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccc(-c5ccccc5)o4)CC3)C2=O)c(F)c1
InChIKey: UFACXDGZJCCLTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.62, ALogP 5.05, HBA 6, HBD 2, PSA 89.26, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: SUFHFQNUEPENNM-FBQNGNFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp14 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 444.56, ALogP 4.66, HBA 8, HBD 3, PSA 131.06, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Cl
InChIKey: GGRLBBBAZDMPBL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.22, ALogP 3.8, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIKey: OXVWDMYHEJIOID-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.44, ALogP 3.85, HBA 6, HBD 2, PSA 63.98, QED 0.77
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: ABGKXXZXJCHFRF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.43, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCN1CCCCCN2/C(=N/S(=O)(=O)c3ccc(O)c(c3)C1=O)Sc1c(Cl)ccc(O)c12.Cl
InChIKey: ITQFQIHYRROSPR-VZXGSGAOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 23150 nM (pChEMBL 4.630000114440918)
Descriptors: MW 496.01, ALogP 4.05, HBA 7, HBD 2, PSA 110.51, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C(C)=C/c3ccccc3)nc2c1
InChIKey: ODCOFYXHXQVVCK-FMIVXFBMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.5, HBA 4, HBD 1, PSA 64.21, QED 0.8