lovingscience/chembl-v37-raw-activities huggingface dataset:
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]1CSC(=O)CN[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[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: OHFCDCNSMZTRNV-FSNAXOAFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 3396.8
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(C#N)cc1
InChIKey: YAKFUGAXXSUDKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.52, ALogP 3.88, HBA 7, HBD 1, PSA 110.42, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: OCGFYZMQHNXSQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 441.6, ALogP 6.16, HBA 4, HBD 3, PSA 61.87, QED 0.32
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2cccc(Br)c2)Cc2ccc3c(c2)OCO3)n1
InChIKey: RFXCAFREGMEYAN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 455.29, ALogP 4.23, HBA 6, HBD 0, PSA 71.27, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): C#CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: PSSHUTWSVJPBKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 390.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Cc1cc(OCCN2CCCC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: LUNRUQWMWAURHA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 3.2, HBA 7, HBD 0, PSA 55.55, QED 0.6
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)C(C)(C)C)c3)nc3ccccc3n12
InChIKey: VOXVELOWMIMWDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.48, ALogP 3.99, HBA 6, HBD 2, PSA 84.21, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccn3)n2)cc1
InChIKey: RKEWXPPGDJNFPI-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 E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.34, ALogP 3.1, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ncc1Cl
InChIKey: GHWMZFHDLZTULK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 553.04, ALogP 5.09, HBA 8, HBD 4, PSA 134.34, QED 0.23
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@]2(c2ccc(/C=C/C(=O)O)cc2)C(F)F)cc1
InChIKey: XYMCJJPVJGRECP-ABFXBXCKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.52, ALogP 6.18, HBA 3, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)c1c(F)ccc(O)c1F
InChIKey: HUXTVRJMHUECGN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 317.32, ALogP 4.02, HBA 4, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Nc1sc(-c2cccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: KMONYHYNVWVKIZ-IYRWRCLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
InChIKey: FDKDDPDXNMFTRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.57, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIUOEPBYUPXBFI-GCXHJFECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 782.68, ALogP 1.03, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): C(#Cc1ccccn1)c1ccc(/N=N\c2ccccn2)cc1
InChIKey: CWAVNLYIGIXETP-DQRAZIAOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.32, ALogP 4.29, HBA 4, HBD 0, PSA 50.5, QED 0.52
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(C4=CCNCC4)cc23)c1CO
InChIKey: YBJUVZKBMMLNCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.58, ALogP 5.42, HBA 5, HBD 3, PSA 82.94, QED 0.3
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(F)c1)C2COc1ccc(OC(F)(F)F)cc1
InChIKey: DKTQLOZFVNIPIP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 503.49, ALogP 6.33, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(OC)cccc21
InChIKey: HAAFMNUYMPERLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.28, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: WVFAPFDFOZWRQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.36, ALogP 2.4, HBA 7, HBD 1, PSA 88.31, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(F)c2)cc1
InChIKey: IEKKABZXQQOCDF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.49, ALogP 5.53, HBA 4, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(C2CCCCC2)cs1
InChIKey: QQPIOUQYKRNFJW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.72, ALogP 5.31, HBA 7, HBD 0, PSA 70.81, QED 0.46
Compound (SMILES): CC(=O)NC1C(=O)N=NN1CCC(C)C
InChIKey: NPLNLXICWCEKTR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 212.25, ALogP 0.7, HBA 4, HBD 1, PSA 74.13, QED 0.75
Compound (SMILES): CNc1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIKey: ANFASGPUMBZALP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.8, ALogP 3.24, HBA 6, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CNc1nccc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)n1
InChIKey: OUNQRCDSRRWMKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system 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 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CC1=C(c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c4n(c23)CCCN(c2cc(C(=O)O)cc3c2ccn3C)C4=O)C(C)NN1C
InChIKey: OQWCIDCMMCPVRG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bim binding to human His6-MPB tagged MCL1 expressed in Escherichia coli K-12 by TR-FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 714.69, ALogP 8.39, HBA 7, HBD 2, PSA 91.97, QED 0.16
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6ccccc56)c(=O)c34)C2)cc1
InChIKey: HTBHCZKEBIPAEI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 481.62, ALogP 5.32, HBA 6, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): c1ccc(CNc2c3c(nc4ccccc24)CCCC3)nc1
InChIKey: GAHQTUGIHSTVHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured at 1 min interval for 5 mins by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 289.38, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1ncccc1COc1ccc(-c2cccc(C3CCNCC3)c2)cc1
InChIKey: ABQOLQKFNLZDIM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.49, ALogP 5.1, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)cc1
InChIKey: LEJGTTBPRKJROI-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 431.49, ALogP 2.17, HBA 8, HBD 3, PSA 100.63, QED 0.57
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1cccc([N+](=O)[O-])c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UNNJFYSTRYMEPU-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2710.2 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1234.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: OIRIOGBZIHSZJL-ZXRKZBAXSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 669.85, ALogP 3.87, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): O=c1c(/C=N/c2cccc(Cl)c2O)coc2ccc(Br)cc12
InChIKey: FFCCKSJSLGYMEF-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.61, ALogP 4.67, HBA 4, HBD 1, PSA 62.8, QED 0.66
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1
InChIKey: DRUKLGQQEASCBQ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.65, ALogP 6.39, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): CC(C)(C)n1ncc(C(=O)Nc2ccc3cnn(CC4CCN(c5ccc(C(=O)O)cc5)CC4)c3c2)c1-c1ccc(F)cc1
InChIKey: XVGDZWQWDSZQGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 594.69, ALogP 6.66, HBA 7, HBD 2, PSA 105.28, QED 0.22
Compound (SMILES): Cn1cc(-c2cncc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: LRXZEVPYTMMFGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): CC1(C)C[C@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(F)ccc2O1
InChIKey: JILWFSLORAUHMR-HNNXBMFYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.4, ALogP 4.6, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): COC(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1)c1ccccc1B(O)O
InChIKey: SWRCLMATQLSEOY-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.21
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCN(Cc3ccccc3)CC1)C2
InChIKey: VOMHGBQVDNTLCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 3.51, HBA 6, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)c12
InChIKey: INFKEXSACBWFSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.47, ALogP 3.9, HBA 6, HBD 4, PSA 131.36, QED 0.34
Compound (SMILES): c1ccc(CCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: OEDKVALKSDLTND-NDEPHWFRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.59, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nccs1
InChIKey: MBBUHPYZYTUFFC-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE cytoplasmic domain by tryptophan fluorescence assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.78, ALogP 3.02, HBA 5, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CCCn1c(NCc2ccc(C(F)(F)F)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: TZDGPNCDEILZJI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.45, ALogP 4.82, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=C(CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)CCc1ccc(O)c(O)c1
InChIKey: SNKTVZYLNSRUQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 42460 nM (pChEMBL 4.369999885559082)
Descriptors: MW 434.45, ALogP 4.39, HBA 6, HBD 3, PSA 129.77, QED 0.26
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(Cl)c2c1
InChIKey: RWMDZUXSXDWAHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.36, ALogP 7.25, HBA 4, HBD 1, PSA 50.94, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: JYGWZAPQCKKXPI-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.64, ALogP 4.59, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3nn(-c4ccccc4)c4ncccc34)c21
InChIKey: SBSKUZAZXWGPEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.49, ALogP 4.51, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: IWBXUEKYWMDNQJ-ULFGMLNVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.81, ALogP 3.17, HBA 3, HBD 1, PSA 64.33, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(Cl)cn4)CC3)coc12
InChIKey: BBVFPEZRPPLGMS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 511.01, ALogP 4.15, HBA 9, HBD 0, PSA 105.32, QED 0.4
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccccc3F)c12
InChIKey: AXVDLSIURLMBDC-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.52, ALogP 5.28, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): CCCC(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: UKGFSZNPFOERLC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.41, ALogP 3.37, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)nn2S(=O)(=O)c1ccccc1Br
InChIKey: FEPRIPFWMFBUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.4, ALogP 2.79, HBA 7, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: YJJYUKCKKSVTAG-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.78, ALogP 2.17, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CN1C=CN(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: LOOFFEIQOHYSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 52360 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.44, ALogP 2.76, HBA 6, HBD 1, PSA 69.88, QED 0.84
Compound (SMILES): COc1cccc(CC2CCCNC2)c1
InChIKey: GQKSLDMVANTJRX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to human methionine-13Cepsilon-methyl labeled PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) by 2D NMR method
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 205.3, ALogP 2.24, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CNc1nc(CCc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIKey: WNBAQRWHLIHMSN-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.41, ALogP 3.52, HBA 5, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(=O)C(C)C
InChIKey: DSWCHADNSIAQIP-LKNRODPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 461.56, ALogP 4.92, HBA 6, HBD 0, PSA 65.07, QED 0.35
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: SSFZJQHTYBHEMR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.54, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cncnc1)C3
InChIKey: RWWUHGFRIJXATG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 80.59 nM (pChEMBL 7.090000152587891)
Descriptors: MW 299.37, ALogP 3.39, HBA 4, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)cc1
InChIKey: FGUMAGUMQGZTJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12
InChIKey: QVMUQQQYQHYSBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 542.07, ALogP 4.48, HBA 10, HBD 3, PSA 120.84, QED 0.4
Compound (SMILES): CCOC(=O)c1c2c3ccccc3c3ccccc3c2cc2[n+]1CCc1ccccc1-2
InChIKey: DIVJVPWHSSAIPN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.49, ALogP 5.83, HBA 2, HBD 0, PSA 30.18, QED 0.21
Compound (SMILES): Clc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: VXUXCJFYGBZUNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ZIGBVTIJGLEPKF-KRWDZBQOSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of HBV C150-Bodipy FL N-(2-aminoethyl) maleimide labeled capsid assessed as reduction in NaCl-induced capsid assembly preincubated for 15 mins followed by NaCl addition measured after 1 hr by fluorescence quenching assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.37, ALogP 2.9, HBA 8, HBD 1, PSA 76.05, QED 0.64
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-CPCISQLKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): c1cnc2sc(SSc3nc4cccnc4s3)nc2c1
InChIKey: MUIWDDXAZDHHRX-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 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.48, ALogP 4.5, HBA 8, HBD 0, PSA 51.56, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: YFVRNHCFDWIILZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 DE3 using Ser/Thr-15 peptide as substrate after 60 mins by Z'-LYTE assay
Measurement: IC50 = 20517 nM (pChEMBL 4.690000057220459)
Descriptors: MW 371.8, ALogP 4, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1
InChIKey: MYNXOXADTQZKFC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 335.41, ALogP 3.05, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): C[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1
InChIKey: RQVSLFPJHSZTCY-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.46, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): COc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-SANMLTNESA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=c1cc(OCc2ccccn2)nc2n1[C@H](Cc1ccccc1)COC2
InChIKey: XKJJEWUEROCSMU-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.39, ALogP 2.53, HBA 6, HBD 0, PSA 66.24, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)S1
InChIKey: FCBZQKHOWFGNEX-MFOYZWKCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.85, ALogP 4.67, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cc(Cl)ccc4F)ncc3C)c12
InChIKey: LXDDHJNLFXQVGM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.85, ALogP 6.15, HBA 4, HBD 1, PSA 47.04, QED 0.45
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2cccc(Cl)c2Cl)CC3)nnc1-c1ccccc1
InChIKey: YCQKBDMLGQENAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 530.57, ALogP 6.65, HBA 6, HBD 0, PSA 37.19, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-ISKFKSNPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OCRWNPVVFRBWFQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.57, ALogP 6.05, HBA 5, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): S=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: JHGKLNSHBBVAPT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.5, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NCC(=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: DKENAONXZOBIFG-MPVJKSABSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3080.5
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccncc4)nn23)c1
InChIKey: RBHUSBSHWJOQHB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)ccc1C(N)=O
InChIKey: UPWKPELFVSBELI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 19280 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.44, ALogP 1.86, HBA 6, HBD 1, PSA 76.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC
InChIKey: QBJVKQMFLLMSJR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.44, ALogP 4.52, HBA 5, HBD 1, PSA 48.31, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C(C)(C)C)cc1
InChIKey: QMUHCAYOFNMADY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.45, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: JWUVGHBLCYGPNK-YJYVSZKDSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 690.8, ALogP -2.03, HBA 18, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): CSCC[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LVYPMNORORECSI-VLGXOXMCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 833.03, ALogP 0.92, HBA 9, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: GAXJUWTXAZDKOF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.52, ALogP 6, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(CS)NCCCCCCn1ccc2cc(Cl)c(Cl)cc21
InChIKey: RUPZSINFMRLOFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.32, ALogP 4.55, HBA 3, HBD 2, PSA 34.03, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: MGPXSHULZYFTFE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.46, ALogP 3.06, HBA 7, HBD 0, PSA 70.53, QED 0.45
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(Cl)c2)CC1
InChIKey: ITCFBBCTLHIKBK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 431.98, ALogP 6.17, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIKey: CVQRZLNFSLHFPI-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 551.64, ALogP 4.8, HBA 5, HBD 4, PSA 125.4, QED 0.15
Compound (SMILES): Cc1c(C(=O)c2nocc2C(=O)c2ccccc2)cnn1-c1ccccc1
InChIKey: LZANUNYZIUOJOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.37, ALogP 3.63, HBA 6, HBD 0, PSA 77.99, QED 0.51
Compound (SMILES): CCN(CC)CCn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21
InChIKey: GHHXRRBAWPYQTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.13, ALogP 3.39, HBA 4, HBD 1, PSA 64.15, QED 0.68