lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1O
InChIKey: OHFKUXRZGXUUES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): CCN1C(=O)C2(CCOCC2)c2nc(Nc3cn4ncnc4cc3C)ncc21
InChIKey: LNXWYCTZHCGSBJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 134.95 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.42, ALogP 1.99, HBA 8, HBD 1, PSA 97.54, QED 0.74
Compound (SMILES): Fc1ccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)cc1
InChIKey: DLRJUDWHDLUPQP-IOHHAYIISA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 367.86, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: FHQAWHPCUUGLFM-MYPZOXIJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 422.96, ALogP 6.49, HBA 3, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): O=Cc1ccc(-c2ccccc2OCF)cc1
InChIKey: VWXWDHIJTXVFHJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.24, ALogP 3.47, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CCC[C@@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1
InChIKey: ISHSOFVJNNNVCJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 415.49, ALogP 3.58, HBA 6, HBD 3, PSA 122.14, QED 0.62
Compound (SMILES): C[Si](C)(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UHDBFZNWFWMGJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.42
Compound (SMILES): Cc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: DPATUHNUTTZBBN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.78, ALogP 3.2, HBA 6, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: SIAKIIKYOSERFU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2n[se]nc12
InChIKey: VVUAJYGHYRNYQB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.47
Compound (SMILES): Nc1cccc(CCC[C@@H]2C[C@H](n3ccc4c(N)ncnc43)[C@@H](O)[C@H]2O)n1
InChIKey: NBBALYUYLMRYJQ-RNCIANSQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 368.44, ALogP 1.3, HBA 8, HBD 4, PSA 136.1, QED 0.53
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2nc(C(=O)O)cs2)c1)O[C@H]1CN2CCC1CC2
InChIKey: HQLQSABCPFKDLM-UPVQGACJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.59, ALogP 4.33, HBA 7, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): CCC(CC)n1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: QTOSIAXSQPPVAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.48, ALogP 3.5, HBA 5, HBD 2, PSA 103.57, QED 0.67
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4cn[nH]c4)C3)C2=O)cc1
InChIKey: FQSSWUMWXDAMGX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.55, ALogP 2.72, HBA 7, HBD 2, PSA 99.27, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1
InChIKey: YTOXAXYCYYWBRD-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.4, ALogP 3.76, HBA 9, HBD 3, PSA 126.72, QED 0.37
Compound (SMILES): CO[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: NORVIURVSAMEOB-MJTSIZKDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCc1nc(CCC(C)C)nc2ccc(-c3ccncc3)cc12
InChIKey: FPGOSDRIVBILFF-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.42, ALogP 4.84, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CN1C[C@@H]2C[C@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: NYTSDVXPTOGNPV-QRTARXTBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.52, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)CC4)cc2)CC1
InChIKey: MOTGNSORWJPRGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 555.68, ALogP 5.08, HBA 6, HBD 1, PSA 68.78, QED 0.36
Compound (SMILES): CN1CCN(c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1=O
InChIKey: LNCLNCFOGMZULV-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.42, ALogP 3.22, HBA 5, HBD 0, PSA 56.98, QED 0.68
Compound (SMILES): COc1cccc(-c2cnc3sc(N4CCC(C)(N)CC4)nn23)n1
InChIKey: JIEJSMXIRVTGCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.44, ALogP 2.18, HBA 8, HBD 1, PSA 81.57, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N#Cc1ccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)cc1
InChIKey: WAWFXQCXSUCZCT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.43, ALogP 4.14, HBA 4, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): COc1cccc2c1OCC(C)(C)C2N
InChIKey: AZPPDSUTCQQITA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 207.27, ALogP 2.11, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1F)B(O)O
InChIKey: KVGPNVSJYFZRPN-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 434.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: WSBLZPMDRDWBNZ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 825.96, ALogP 3.56, HBA 16, HBD 4, PSA 237.36, QED 0.08
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: TYIOADOSJUCPBM-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 544.63, ALogP 3.53, HBA 4, HBD 2, PSA 98.82, QED 0.3
Compound (SMILES): O=C(O)c1n[nH]c(-n2cnnc2)n1
InChIKey: GRTDCIJKOJDFER-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6XHis-SUMO2 fused full length human cGAS (1 to 522 residues) expressed in human THP-1 cells transfected with HT-DNA incubated for 20 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 29880 nM (pChEMBL 4.53000020980835)
Descriptors: MW 180.13, ALogP -0.92, HBA 6, HBD 2, PSA 109.58, QED 0.62
Compound (SMILES): N#Cc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: ZYTBRIRSAAUYTD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5884 nM (pChEMBL 5.230000019073486)
Descriptors: MW 439.5, ALogP 4.31, HBA 5, HBD 2, PSA 98.97, QED 0.38
Compound (SMILES): C[C@H](Nc1ncccc1C#N)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: NIJSHLJWHLHONN-ZDUSSCGKSA-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 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 4, HBA 6, HBD 1, PSA 79.42, QED 0.6
Compound (SMILES): COCCCOc1cc(CN(C(=O)C2CNCCN2)C2CC2)ccc1OC
InChIKey: GSGUHXFRDKAYNF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 1.16, HBA 6, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): CC(C)OC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: KLRUJFMKLVPOIJ-XSFVSMFZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.72, ALogP 7.37, HBA 5, HBD 0, PSA 73.64, QED 0.21
Compound (SMILES): CC(C)n1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: MUKIIGVLQHTSFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.32, ALogP 2.42, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)cnc3C(F)(F)F)n2)cn1
InChIKey: ONZFJXAFBPQUIU-MRXNPFEDSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.51, ALogP 4.23, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: SANCTGKADFWAPI-BUCZBDGVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 574.65, ALogP 5.61, HBA 4, HBD 2, PSA 92.34, QED 0.24
Compound (SMILES): CNC(=O)[C@H](CNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1)NC(=O)c1cccc(C)c1
InChIKey: NGCSCKDPDCHBDX-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of biotinylated recombinant human PARP15 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.43, ALogP -0.2, HBA 5, HBD 5, PSA 153.02, QED 0.37
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: WGHPVQBOFUCPDO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Leu353, Tyr390, Phe26 residues incubated for 30 mins by ATP colorimetric/fluorometric assay
Measurement: EC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.6, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WLNFAZVETQRDTE-SLFMBYJQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.49, ALogP -3.4, HBA 16, HBD 7, PSA 241.94, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCC1)C(=O)N2c1ccc(F)cc1
InChIKey: UMCADXBBKQPBAP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.41, ALogP 3.18, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: BVFDNKNJVNSDBZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 639.53, ALogP 2.45, HBA 11, HBD 5, PSA 154.65, QED 0.19
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3ncsc23)[C@H]2C=C[C@@H]1C2
InChIKey: ZDIOLDNCDNEHAU-IDCJVQTKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.58, ALogP 3.15, HBA 8, HBD 3, PSA 126.13, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(C(F)(F)F)cc2C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIKey: DGUBXKDUARLPRS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.41, ALogP 3.61, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): O=C(NCCCC#Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: DGULUKAMEPRONF-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.57, ALogP 1.74, HBA 10, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1cccc(Cl)c1
InChIKey: PFZWRHWRSQPDPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 139.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.97, ALogP 5.14, HBA 4, HBD 2, PSA 68.02, QED 0.42
Compound (SMILES): O=C1CSC(c2ccc(F)cc2)N1c1nc2c(Cl)cccc2s1
InChIKey: XJGQJVWDXRTUID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase preincubated for 45 mins followed by substrate addition by immunoassay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 364.85, ALogP 4.87, HBA 4, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12
InChIKey: XLFRTKXSXYRMCR-NQLGDYOOSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 640.79, ALogP 4.27, HBA 9, HBD 2, PSA 132.25, QED 0.31
Compound (SMILES): NC12CC3c4ccccc4C4CC(F)(C1)CC34C2
InChIKey: IXSYMZJDFHHWMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of eGFP-tagged rat GluN1-1a/GluN2A transfected in human tsA201 cells assessed as inhibition glutamate-induced current measured at -65 mV holding potential applied for 10 secs by whole-cell patch-clamp method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.32, ALogP 3.25, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccncc5)cc4)CC3)C2)c2ccccc21
InChIKey: NMZAFRVJHPOFGU-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): C#CCNC(=O)N[C@@H]1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: BKKZPKDQLTYTRM-LLVKDONJSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 303.37, ALogP 0.68, HBA 3, HBD 3, PSA 90.12, QED 0.71
Compound (SMILES): CCn1nc(-c2ccccc2Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)nc1C
InChIKey: LPIHOVQIGAGEJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.05, ALogP 4.87, HBA 9, HBD 2, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)nc3OC)n2)c1Cl
InChIKey: NFHHQONMYFKTEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 585.45, ALogP 4.99, HBA 12, HBD 2, PSA 128.67, QED 0.27
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDHOCZMPAGFXIP-JZXCFKRMSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 derived [3H]preS1-peptide binding to human NTCP in HEK293 cells overexpressing NTCP preincubated for 5 mins followed by [3H]preS1 addition and measured after 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.63, ALogP 3.48, HBA 6, HBD 3, PSA 125.29, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(-c6ccccc6)cc5)c4c3c2)cn1
InChIKey: APPRUQNMTPIDEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 445.48, ALogP 5, HBA 6, HBD 1, PSA 85.69, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTMUAFBVXLPWIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.85, ALogP 3.6, HBA 6, HBD 2, PSA 111.38, QED 0.61
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: ASYPYCRRDPPVRW-ALQXMYAYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.63, ALogP 1.04, HBA 10, HBD 4, PSA 182.25, QED 0.16
Compound (SMILES): COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OIHAWFCPBDLPLR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.58, ALogP 3.02, HBA 9, HBD 4, PSA 120.87, QED 0.22
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: ZNSQDEUYZIWULK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 317.4, ALogP 2.22, HBA 4, HBD 2, PSA 70.83, QED 0.68
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NC(Cn3cncn3)C(=O)c3ccccc3)ccc2c1
InChIKey: UKHZKXGHBNXWOD-NVHKAFQKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.49, ALogP 3.61, HBA 6, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cn1
InChIKey: BXGPUXJGLSFASE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.34, ALogP 4.24, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): Cc1c(Br)cn(Cc2cn(CCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: TVDBKRHSAVZSSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.59, ALogP 6.24, HBA 9, HBD 2, PSA 132.91, QED 0.23
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)cn3)CC2)cc1
InChIKey: PNWSOXVXBMGWGH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.76, ALogP 3.62, HBA 8, HBD 1, PSA 125.98, QED 0.36
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3C(F)(F)F)c(N)n2)CC1
InChIKey: QYXCFZQRLROSRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 383.44, ALogP 3.55, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2ccnnc2)cc1
InChIKey: AZBNGSNFAIBFBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.4, ALogP 3.46, HBA 6, HBD 1, PSA 93.13, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(B(O)O)ccc21
InChIKey: WMWYVVZMOOUZBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 286.53
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3C[C@@H](O)[C@@H](N)C3)nn12
InChIKey: VTXZHLSXEVSJEU-CMPLNLGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 1.11, HBA 8, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): Nc1nnc(C2CC2)s1
InChIKey: AVLUMBXGKFNNAS-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 121000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 141.2, ALogP 1, HBA 4, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: GDQXEVQGLSPXRS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 873.2, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1517.8 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCCCO3
InChIKey: SBMMPMXIKUYJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.44, ALogP 3.49, HBA 6, HBD 1, PSA 55.85, QED 0.78
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: KNABMHWGXWQSLP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.44, ALogP 3.96, HBA 6, HBD 2, PSA 89.27, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: FNXATNRERUVCBU-WFTKEWGUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1303.35
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: FNTLYEBGPROJEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.53, ALogP 3.6, HBA 8, HBD 3, PSA 160.37, QED 0.17
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: DVLBRDUTBJVBQN-RPYGNYITSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NanoLuc-fused human adenosine A1 receptor assessed as dissociation constant by saturation binding assay
Measurement: Kd = 18.29 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1144.12
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(=O)N1CCNCC1
InChIKey: AIJUFXZITHUUOS-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 417.47, ALogP 2.02, HBA 6, HBD 3, PSA 95.06, QED 0.4
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)c2cc(Br)cc(Br)c2N1
InChIKey: VSNBBSQPTGOIQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated measured after 25 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.53, ALogP 4.89, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5OC)CC4)C3)c2cc1OC
InChIKey: JDQQYHJJGUOOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: MBTBGWWJTWUHIO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 460.92, ALogP 4.13, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): NCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: LKILBOKPOXVKLK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.09, ALogP 3.05, HBA 4, HBD 1, PSA 56.73, QED 0.93
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(CC3CC3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: HXGFNZJITASTDZ-DNQXCXABSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 521.69, ALogP 3.64, HBA 7, HBD 1, PSA 108.09, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)ccc4=O)cc3c2)cn1
InChIKey: CKDLMGCYOHYJQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.48, ALogP 4.82, HBA 7, HBD 1, PSA 102.9, QED 0.35
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIKey: QYJLBHRAPDJOSO-NVXWUHKLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Biological Assay: CDK4/Cyclin D1: The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 3.5 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 3 nM (active sites) activated CDK4/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.94, ALogP 3.66, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: BWKMAVVUNCRRQL-LGIBPJQYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1121.19
Compound (SMILES): CCCCCNC(=O)/N=C(/N)NCCCc1nnc(C)s1.O=C(O)C(F)(F)F
InChIKey: MKSDFMBRUJQIOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 1.58, HBA 4, HBD 3, PSA 105.29, QED 0.38
Compound (SMILES): C#CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)[C@H](C)C1
InChIKey: AVXVZHSZWMMNIS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells using kinase substrate 22 incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 532.36, ALogP 4.49, HBA 7, HBD 1, PSA 96.89, QED 0.39
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccc(F)cc3C2)cc1
InChIKey: QBUYDHQHPITKBU-QHCPKHFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.46, ALogP 4.11, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): COc1cc2c(NCCN)ccnc2cc1OCCCN1CCCC1
InChIKey: NDKARMJRFVQCIS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 344.46, ALogP 2.48, HBA 6, HBD 2, PSA 72.64, QED 0.68
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccc(F)cc3C2)cc1
InChIKey: QBUYDHQHPITKBU-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 446.46, ALogP 4.11, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc3c2OS(=O)(=O)CC=C3)cc1
InChIKey: PIPIGUYSZALHQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.27, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccccc1
InChIKey: CHCYCFNTBPIVQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.35, ALogP 2.76, HBA 5, HBD 2, PSA 107.45, QED 0.59
Compound (SMILES): O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HCRBVFBQANEDDM-FBBABVLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.5, ALogP 1.86, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2cnc(C)cn2)C[C@@H]1C
InChIKey: HETKEKNVKWLHLJ-XHDPSFHLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.36, ALogP 3.22, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1cc(CN2CCN[C@@H](C)C2)ccc1N(C)C(=O)[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1
InChIKey: BXFKSEBZTOEPSP-SSPYTLHUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.6, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): C=CC(=O)NCCOc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: MTGAALZDCDLBSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.45, ALogP 1.61, HBA 9, HBD 4, PSA 153.26, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: KPYMRFGAAXFXIK-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.9, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): C[C@]1(P(=O)(O)O)C[C@H](O)N(O)C1=O
InChIKey: VVBLYPMICKYZTP-UCORVYFPSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 211.11, ALogP -1.14, HBA 4, HBD 4, PSA 118.3, QED 0.32