lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN1CCCC1
InChIKey: YOBAAIRRDJUNFP-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.49, ALogP 4.21, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1
InChIKey: IKWAHDIIMJIGSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.9, ALogP 6.1, HBA 5, HBD 3, PSA 71.1, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=C1\Nc3ccccc3\C1=N/OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: OXFMTURCMJXJOI-CIPASKSUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 513.5, ALogP 0.02, HBA 11, HBD 6, PSA 171.33, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCC3CCN(C)CC3)ncn2)CC1
InChIKey: LKMCVOPCAQBIKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 601.07, ALogP 6.13, HBA 6, HBD 3, PSA 99.25, QED 0.29
Compound (SMILES): COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc2c1
InChIKey: RDSAZNGIGOGIEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 343.46, ALogP 2.14, HBA 7, HBD 2, PSA 61.78, QED 0.87
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)[nH]n1
InChIKey: YZJFWAWKNOUEIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.52, ALogP 3.99, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: IETGNPWDJMSKGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.35, ALogP 2.44, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: GCHWFUJFZLTVDR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.59, ALogP 5.21, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12
InChIKey: CIZGMOQTMITLCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.86, ALogP 2.65, HBA 8, HBD 2, PSA 115.1, QED 0.52
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KHPFNNXMZUYGKG-LZQZFOIKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.46, ALogP -2.61, HBA 8, HBD 7, PSA 180.16, QED 0.27
Compound (SMILES): Cc1ncccc1-c1c(NC(=O)c2cccc(-c3ncccc3C(F)(F)F)c2)cccc1C(F)(F)F
InChIKey: GXQQARVXYNJKOH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 501.43, ALogP 7.41, HBA 3, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): COc1ccc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-QPUJVOFHSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CCCCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: DALZUDKAGYMLEU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.69, ALogP 5.99, HBA 7, HBD 0, PSA 65.55, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AWIGMAKOGNKWFQ-ZRRBAXNSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1025.26
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cnn(CC(C)O)c12
InChIKey: PQZIGFJNJYUDOU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.41, ALogP 4.2, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2ccc3[nH]ncc3c2)c1F)c1cccc(Cl)c1
InChIKey: FSTCJQHCYNMFSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 4.7, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): O=C(CCCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: ORNKVDXXKWHXNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged BRD4 bromodomain 1 (49 to 170 residues) expressed in Escherichia coli using biotinylated peptide containing acetylated lysine as substrate pretreated for 15 mins followed by substrate addition after 1 hr by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.42, ALogP 2.44, HBA 7, HBD 4, PSA 142.12, QED 0.23
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
InChIKey: VVVPTKRQLWUVJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 528.64, ALogP 6.39, HBA 9, HBD 2, PSA 126, QED 0.2
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)cn1
InChIKey: JPKULEBRBFVMLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.86, ALogP 4.51, HBA 5, HBD 0, PSA 62.04, QED 0.67
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21C[C@@H](C)[C@H](OC)[C@@H](C)C1
InChIKey: WEUYFLJIIPRWIS-AQYDYDSLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 3.31, HBA 6, HBD 1, PSA 82.62, QED 0.85
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1
InChIKey: PLVJXCDUGVPNDW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.45, ALogP 4.71, HBA 6, HBD 2, PSA 101.8, QED 0.43
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccccc1
InChIKey: CEZCTOGNCCZCIM-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.3, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cn1nccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1
InChIKey: QJKOQCZUGZHHQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.41, ALogP 2.83, HBA 6, HBD 1, PSA 86.84, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1cccs1.Cl
InChIKey: NKPTUWGARNSUGX-GGMFNZDASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.39, ALogP 3.79, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)c2ccccc2Cl)[C@@H]1O)c1ccccc1
InChIKey: GXUIAUGPTVLXNJ-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.85, ALogP 0.99, HBA 5, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCNC3)n2)CC1
InChIKey: YTWAAFXYVRVTTR-WUJWULDRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.89, ALogP 1.88, HBA 8, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): CN1[C@@H](c2nc(C(=O)O)co2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: SDQGKDMQMLBURH-ZVUIFXONSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 544.41, ALogP 6.18, HBA 5, HBD 2, PSA 95.67, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NKTABQXNUQPKPN-YFYNTMKYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3368.79
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: QQWBCDDFYNUQKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 613.72, ALogP 4.94, HBA 6, HBD 2, PSA 111.53, QED 0.27
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCBr)CCC3)cc1OC2(C)C
InChIKey: QGYMCRTYHSIPNE-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 477.44, ALogP 6.14, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCC[C@H]2N)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: RUPJCIKDYFACJK-YADHBBJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 619.49, ALogP 5.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): O=C(Nc1nccc2oc(-c3c(Cl)cccc3Cl)nc12)C1CC1
InChIKey: ZCTVNFGDJKNODJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.19, ALogP 4.55, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: XAORUMDSOOAXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.28, ALogP 0.88, HBA 6, HBD 4, PSA 141.49, QED 0.52
Compound (SMILES): CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: UHSJPSKXCWJZMX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.58, ALogP 3.86, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNC(=O)c4ccc(-c5sc(N)c(C(=O)c6ccccc6)c5-c5cccc(C(F)(F)F)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNXVWBOZHBIVFS-RAWSDIALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 856.93, ALogP 6.21, HBA 13, HBD 6, PSA 206.61, QED 0.05
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: NIYXCKLGOJYSNA-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 331.8, ALogP 4.58, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KUNZKTGDJQRVGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.14, ALogP 2.65, HBA 6, HBD 3, PSA 95.57, QED 0.34
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: MJNFUMWCOKCILM-OFNKIYASSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.5, ALogP 4.16, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CCN2CC[C@@]3(c4cccc(O)c4)CCC[C@@H]2[C@H]3O)cc1
InChIKey: HHZWUDAEAJEIIA-AFYLVLOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.46, ALogP 3.4, HBA 5, HBD 2, PSA 86.84, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1
InChIKey: VWBZRWJEJPMERN-VEEOACQBSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.74, ALogP 4.48, HBA 5, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: ULZFTGWWPHYLGI-RBZFPXEDSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.43, ALogP 3.65, HBA 6, HBD 2, PSA 77.38, QED 0.65
Compound (SMILES): Clc1ccccc1-c1ncccc1CC(c1cccnc1)c1cccnc1
InChIKey: MSZGDWBPXMYARO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.46
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1ccccc1
InChIKey: VVYWQSDVABGQHI-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.26, ALogP 3.52, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)C1CN(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: AHDJUODOSVKKRA-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.57, ALogP 2.53, HBA 6, HBD 2, PSA 112.07, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(C(N)=O)c3)c12
InChIKey: QPEWMEBHZFGUFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): O=C1C(=O)N(C(=O)c2ccccc2)c2ccc(CN3CCCCC3)cc21
InChIKey: HNIKWNCSGCNTIO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A preincubated for 30 mins followed by TMB substrate addition by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.4, ALogP 3.04, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cccc2c1CCC([N+](C)(C)C)C2.[I-]
InChIKey: WMTOMXCTHCDJRK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 220.34, ALogP 2.26, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
InChIKey: CBRJPFGIXUFMTM-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12
InChIKey: VNWBLMFRRJNDRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1
InChIKey: RUXUZBIASAPEFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: HTTWLUUBVBNEGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: VLRKPFYDODUEOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 274.37, ALogP 5.19, HBA 0, HBD 2, PSA 31.58, QED 0.51
Compound (SMILES): Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIKey: ADXCIGXMTGZCKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.69, ALogP 2.18, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: MQDSSXMYBKRYMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): COCCNC(=O)c1ccc(Oc2cc(CN)ccn2)cc1.Cl
InChIKey: ZATZVTTXJMOLGE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
InChIKey: GBAQAKAXZOOHGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 490.69, ALogP 5.77, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(F)cc21
InChIKey: ROXUDVLPXVOYBH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.24, ALogP 3.02, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)c(B(O)O)c1
InChIKey: OGPSTAGPAKIGPU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.21
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)c3)c12
InChIKey: FOEQINTXCQEBGE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 558.36, ALogP 5.95, HBA 4, HBD 4, PSA 112.9, QED 0.23
Compound (SMILES): Cc1[nH]c(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: DBVAMBXBAXWYGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.99, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): O=C(C1CCN(c2cc(Oc3c(F)cccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: NAFYDDOZZUGBAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: GYCHHPOEULHRMT-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 561.64, ALogP 4.67, HBA 5, HBD 5, PSA 138.34, QED 0.16
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)C(=O)C[C@]1(C)O
InChIKey: IBQKFSGCUBNVIY-SDBXPKJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.71, ALogP 2.09, HBA 3, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: BCBRXBHOKKXILO-FXRUNAACSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1061.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: OTPJHCLEDMTCQA-NMYCIVIXSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1544.56
Compound (SMILES): COc1ccc(OCC2c3ccc(NC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: GKQNMTRNRGZQGB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.99, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)cc1
InChIKey: OIENACMNANMKKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.69, ALogP 7.35, HBA 7, HBD 3, PSA 100.94, QED 0.16
Compound (SMILES): COc1ccc(CCC2=NN(CCCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: UGTHYSMTGDRAAX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.65, ALogP 6.37, HBA 4, HBD 1, PSA 71.16, QED 0.25
Compound (SMILES): CCCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: CHOFEGBVNPOIOH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.74
Compound (SMILES): CC(C)c1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2.Cl
InChIKey: SWWGVDAQPQANAI-IQYBATRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 435.49, ALogP 3.11, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CC(C)c1nnsc1C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: OVBMSRHWMYFNGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]MPP+ at human NET expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 3 min by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.52, ALogP 4.7, HBA 4, HBD 0, PSA 48.84, QED 0.6
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1
InChIKey: XUAFNTGABGAVRC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli using RS repeat substrate peptide after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 311.41, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-JVXZTZIISA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): CCCn1c(Oc2cccc3cc[nH]c23)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: CIBHPDWILQFTDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 377.45, ALogP 4.46, HBA 5, HBD 2, PSA 88.59, QED 0.54
Compound (SMILES): C1CCc2sc(SSc3nc4c(s3)CCCC4)nc2C1
InChIKey: ILEZYMARHZUBGD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.56, ALogP 5.16, HBA 6, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: SGELDHPAIUSXOY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.35, ALogP 5.18, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): Cc1csc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1
InChIKey: MAHIHFKKDJNURQ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 369.45, ALogP 2.9, HBA 7, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): C=CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: VSUOHASWAYXLQQ-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.55, ALogP 4.57, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): Cn1cnc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n1
InChIKey: HGHCIXJQNBNLKL-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.45, ALogP 1.01, HBA 9, HBD 1, PSA 127.88, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: FFMBRNVTWGVDHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 4 uM ATP by microfluidic assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 264.29, ALogP 2.75, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LUIJNLJSVYPYGD-AAWHSFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 797.92, ALogP -0.97, HBA 8, HBD 9, PSA 277.8, QED 0.07
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: UQXPJHRLYMALJP-MSUUIHNZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.52, ALogP 1.77, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: CKCWMRMKNONZOR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 451.12, ALogP 2.13, HBA 3, HBD 3, PSA 102.5, QED 0.64
Compound (SMILES): CCCNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: VZCLQGIAEJZYJS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.44, ALogP 4.08, HBA 6, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CC[N+](C)(C)C2.[I-]
InChIKey: RPGRFTOTKXKINF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccco3)cc12
InChIKey: ZXKIMQBQWUXUAJ-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 5.34, HBA 5, HBD 3, PSA 86.97, QED 0.35
Compound (SMILES): NC(=O)c1sc(Oc2ccccc2)c2c1CCc1cnsc1-2
InChIKey: XALHKECHUOZBNB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 328.42, ALogP 3.86, HBA 5, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3)cc(OC)c1
InChIKey: KUWHEAHUOJJOLN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.58, ALogP 3.94, HBA 8, HBD 3, PSA 92.29, QED 0.29
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2F)CC2CCC2)c1
InChIKey: VXVVVRIJRNZIKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 4.12, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: PCOXTICCITXRPL-QHCPKHFHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.82, ALogP 5.55, HBA 10, HBD 2, PSA 115.58, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2Br)CC[C@]314
InChIKey: WHRUOXZVHORSKR-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 655.57, ALogP 4.13, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc21
InChIKey: QUNCJBGXLCSCJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.93, ALogP 3.77, HBA 6, HBD 1, PSA 88.84, QED 0.62
Compound (SMILES): CCCNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: XBQWDVQOXXSCIB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.41, ALogP 4.11, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): Cc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
InChIKey: GQYBICVRUVAWPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.64, ALogP 4.16, HBA 9, HBD 2, PSA 101.02, QED 0.43
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C
InChIKey: CRTFPNCZXZINQK-GCBPPVMSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.49, ALogP 3.1, HBA 6, HBD 0, PSA 71.87, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: ABIIDXAYHQFYHP-OHZXJXDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced GREB1 mRNA levels after 24 hrs by RT-PCR method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.49, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.66