lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2NCCC=C2c2ccc(F)cc2Cl)cc1F
InChIKey: IRBFECMGZAHTBU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 531.44, ALogP 5.39, HBA 6, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): Cc1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O
InChIKey: AZDILRCJGPIBEA-BWDYHRDRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.93, ALogP 2.7, HBA 6, HBD 2, PSA 109.04, QED 0.68
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: JODAQGCFLXRTNK-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 419.94, ALogP 5.51, HBA 4, HBD 3, PSA 61.87, QED 0.37
Compound (SMILES): CN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: HWTRXDHEJRPGBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.97, ALogP 3.88, HBA 6, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): NC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cc(Br)cc(Br)c1
InChIKey: JYPVUHROLLUJIR-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.14, ALogP 3.21, HBA 4, HBD 4, PSA 90.87, QED 0.33
Compound (SMILES): CNCCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: UBXWHWZWWVQYGU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.06, ALogP 4.88, HBA 8, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)c1ccccc1Sc1ccccc1Cl
InChIKey: RDNAUIITVQMEJH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.87, ALogP 3.78, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNCC3)cc2)cc2sccc21
InChIKey: IXTMQEOBSRZRFS-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 475.61, ALogP 5.45, HBA 6, HBD 2, PSA 64.52, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc2N1
InChIKey: VAGLBALSMGUHAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.54, ALogP 3.03, HBA 7, HBD 2, PSA 83.5, QED 0.62
Compound (SMILES): COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IWYIVUSCDFVNHC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): C[n+]1c2ccccc2c(-c2c(O)ccc3ccccc23)c2ccccc21.F[B-](F)(F)F
InChIKey: IIUWPXLRLXWQNY-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.41, ALogP 5.34, HBA 1, HBD 1, PSA 24.11, QED 0.32
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1
InChIKey: DZQVRWZWGODWHB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1/E1 as substrate measured after 30 mins by HPLC based radio-detection method
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: YYEOGOCGDPAYFM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.46, ALogP 5.01, HBA 6, HBD 2, PSA 108.41, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(N)=O
InChIKey: HGBFTMVUJWNXSM-OALUTQOASA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 445.54, ALogP 2.05, HBA 5, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: JFWVJQLWEHQCNF-QUCCMNQESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.6, ALogP 3.44, HBA 6, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: AZIAPQRBCIAHTO-USXIJHARSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.46, ALogP 1.83, HBA 4, HBD 4, PSA 135.51, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
InChIKey: BQURSSYYGUBULA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.63, ALogP 5.29, HBA 7, HBD 2, PSA 102.02, QED 0.31
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(CN3CCCCC3)on2)COc2ccccc21
InChIKey: ZDSBJQYOCAGAGG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.81, HBA 6, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): C=Cc1cc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc2c1
InChIKey: NDWZKPNQZXVJDQ-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.4, ALogP 3.9, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)F)sc2c1CCC2
InChIKey: KMARXDDEOZBQRS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.35, ALogP 4.89, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(N(C)C)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: QAJONOUXOCLNEH-JOCHJYFZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 629.5, ALogP 5.01, HBA 8, HBD 3, PSA 135.3, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIKey: CTFXOUXSBGMYTJ-MRVPVSSYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.21, ALogP 1.36, HBA 6, HBD 1, PSA 89.93, QED 0.61
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)o3)ccc2C1=O
InChIKey: WIPMJLJMUWGEDL-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.48, ALogP 4.67, HBA 5, HBD 1, PSA 92.51, QED 0.45
Compound (SMILES): CCCCCCCCCCCNC1=N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OPJTVWWSISLBHY-FXUDXRNXSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 330.47, ALogP 0.96, HBA 6, HBD 5, PSA 105.31, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)c1)c1ccccc1
InChIKey: JHCQRKZKHTWQQT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 441.53, ALogP 5.61, HBA 5, HBD 1, PSA 67.6, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(CNC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: VRSVKYKDBAVLGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.68, ALogP 4.45, HBA 8, HBD 4, PSA 141.48, QED 0.14
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2Cc2ccccc2)c1
InChIKey: KZLYWFHUGVPTGF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.57, ALogP 4.93, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): O=C(O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIKey: ZZCUNYPTWYCIMM-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.89, ALogP 7.04, HBA 3, HBD 2, PSA 75.21, QED 0.31
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cnc5ccccc5c4)cc3)c12
InChIKey: FRGHNLRLGIIDDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 394.44, ALogP 5.13, HBA 4, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
InChIKey: UVVDQBVYPPCDJF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 267.31, ALogP 3.57, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1Cl)B(O)O
InChIKey: GVVHQXLTHYDTPM-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.2
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1
InChIKey: CTMHATKTIDUKBM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Br)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: HFDNJWSRCJRIEB-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.3, ALogP 2.05, HBA 5, HBD 3, PSA 95.99, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
InChIKey: SFMJNHNUOVADRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 524.6, ALogP 5.01, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): Fc1ccc2nc3n(Cc4ccccc4)c4ccc(C(F)(F)F)cc4nc-3c2c1
InChIKey: ZSPISTHSXBLBPT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.36, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1
InChIKey: MDTCYTNEBYQKFC-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.34, ALogP 3.25, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): CC(=O)CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: LCVLNLUSZZETCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.55, ALogP 6.48, HBA 5, HBD 2, PSA 70.67, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C(=O)O)CC(C)(C)OC2
InChIKey: YJHDEETZZLDHEI-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.51, ALogP 3.73, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2F)cn2ncnc12
InChIKey: PVISRXZAOZYYCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): COCC1CN(C(=S)SSC(=S)N2CCCOC(COC)C2)CCCO1
InChIKey: PWCPTLJGFIJGIA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.68, ALogP 2.41, HBA 8, HBD 0, PSA 43.4, QED 0.48
Compound (SMILES): COc1ccccc1N1CCC12CCN(CCCSc1nnc(-c3ccccc3)n1C)CC2
InChIKey: DEFGNQZVXMMHQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 463.65, ALogP 4.72, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: NJQBETLWLHQOKN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.54, ALogP 2.76, HBA 8, HBD 1, PSA 110.81, QED 0.41
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CLYIKSCTHMIQSS-YAXNWRCVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 696.97, ALogP 8.71, HBA 5, HBD 2, PSA 105.47, QED 0.27
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cc(Cl)ccc1O
InChIKey: TYFFHKIKNLPXHK-LIMNOBDPSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.71, ALogP 4.73, HBA 5, HBD 2, PSA 79.51, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCCNC(=N)N
InChIKey: FQTWFTGLZUNMAL-RSKNNDJWSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 928.13, ALogP 3.59, HBA 7, HBD 9, PSA 251.72, QED 0.04
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: KGQVVNRJQFIWIS-SSFZBWIWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1523.89
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-JTQLQIEISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4(C#N)CCCC4)c4ccccc34)c2cc1OC
InChIKey: CQPKETIXTALDET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 483.53, ALogP 5.55, HBA 7, HBD 2, PSA 118.39, QED 0.37
Compound (SMILES): Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
InChIKey: GMHLRRHIOCDMQV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 330.44, ALogP 3.64, HBA 4, HBD 2, PSA 74.73, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccs2)N/C(=N/C#N)N1
InChIKey: SZUCHKITHIVCDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 349.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.38, ALogP 2.04, HBA 5, HBD 2, PSA 86.51, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MFDCOYFVCZKXCL-MDUNCXBVSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1207.41
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)c2ccc(Br)cc2)CC[C@]314
InChIKey: HSNZPOMVMSHLKS-ILYRNNJESA-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 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 655.57, ALogP 4.13, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): COc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: RTNKFVVXJBHIGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 64150 nM (pChEMBL 4.190000057220459)
Descriptors: MW 363.41, ALogP 2.65, HBA 9, HBD 0, PSA 83.02, QED 0.49
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCc2ccccc2)c1
InChIKey: AKHZTZTXFUYYJF-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: LDGOUFROEBYKNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.6, ALogP 5.51, HBA 6, HBD 2, PSA 92.15, QED 0.41
Compound (SMILES): CCN1Cc2nc3ccc(OC)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
InChIKey: JGFAJHTUXZKCEQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 411.89, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XILBJBALCLVHMC-HYFKYTBRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2
InChIKey: FVSRKIVNUPQRFL-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in mouse NIH/3T3 cells assessed as induction of IP3 formation after 0.5 hrs
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 243.31, ALogP 1.81, HBA 4, HBD 1, PSA 53.07, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN(C)C)(c2ccc(F)cc2)OC1=O
InChIKey: PGSFCPKXIINFHZ-HMILPKGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.55, ALogP 6.52, HBA 3, HBD 0, PSA 32.78, QED 0.38
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(NC(=O)CBr)cc3)n2)c1
InChIKey: KMCDXXUBPYNMMR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.36, ALogP 4.32, HBA 7, HBD 3, PSA 123.06, QED 0.31
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2.[Br-]
InChIKey: FIWPFDRVIPYHQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.93, ALogP 3.39, HBA 4, HBD 1, PSA 82.5, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12
InChIKey: QYJHRILRWPBICK-YIIBBUJCSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to NT-647-NHS-labelled KGA (unknown origin) after 10 mins by microscale thermophoresis method
Measurement: Kd = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.66, ALogP 2.93, HBA 8, HBD 2, PSA 118.12, QED 0.42
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(-c4ccc(F)cc4)cc3C(=O)N2)CC1
InChIKey: FUVBTYXJLSUKIP-STMWAROFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 546, ALogP 4.99, HBA 5, HBD 2, PSA 100.45, QED 0.45
Compound (SMILES): O=C(NCCCCc1ccccc1)n1nnc2ccccc21
InChIKey: CTNBTFDBXVKBMO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 294.36, ALogP 3.01, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: RMHUUXBXQCLMOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): CCN(Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1OC
InChIKey: HHSXWPACPVXXFV-WKIKZPBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 475.54, ALogP 5.06, HBA 7, HBD 1, PSA 77.46, QED 0.43
Compound (SMILES): CC(C)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: VETAZQZJPNMZOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.36, ALogP 3.54, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1cc(Br)c(C[C@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: INVIZPYOHVPWLS-IONNQARKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 315.16, ALogP 2.73, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Nc1nc2ccccc2[nH]1
InChIKey: YFYCWZYKYADTRW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.26, HBA 2, HBD 3, PSA 69.81, QED 0.7
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: QDSHMSGVROYLGN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 393.37, ALogP 4.2, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COC1=C(Cn2cnc3sc4c(c3c2=O)CCC(NCc2cccc(OC)c2)C4)C2C=CC=CC2C=C1
InChIKey: AWLMIOAQLLYZEY-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.66, ALogP 4.94, HBA 7, HBD 1, PSA 65.38, QED 0.48
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2ccc(F)c(O)c21
InChIKey: BBICQKYRAXECKV-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)c(OC)c1
InChIKey: COGZFTVGCHVXRH-XMHGGMMESA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.58, ALogP 4.64, HBA 7, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1c(C)noc1C)C3
InChIKey: OKOKWWRAPVUMSI-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.62, ALogP 4.92, HBA 8, HBD 1, PSA 82.18, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Sc2nccn2C)cc1
InChIKey: ASROFARIZCESSG-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.47, ALogP 4.79, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QQKWGDBFQCFAHT-DAOCNEKMSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.71, ALogP -0.38, HBA 8, HBD 8, PSA 247.42, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F
InChIKey: XQNPGEXHLFHSFB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.99, ALogP 4.02, HBA 6, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: CGFBDTUAFZLISI-OLYMUSNHSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1951.51
Compound (SMILES): Cc1ccc(Nc2ncncc2C(O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: BFABGZAJXQTMET-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.42, QED 0.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AFKJOTFKRGZSHP-NRVYVHGTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R 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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 840.99, ALogP -1.39, HBA 9, HBD 10, PSA 289.83, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: SFQDRNVLKSMOHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.43, ALogP 5.62, HBA 2, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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: TWAATHLIBXIZMY-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1011.33
Compound (SMILES): CNc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: LKEXUXDPEXQHGR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.42, ALogP 3.86, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cccc(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: IGXJDTXWRZUDMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 284.36, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: AZUAQCXOAPEYBS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.47, ALogP 3.11, HBA 6, HBD 4, PSA 137.32, QED 0.35
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: RKKHGUZSFXKPLQ-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 318.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccccc2)n1
InChIKey: NGAIXAHLIFBQTF-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.43, ALogP 1, HBA 8, HBD 5, PSA 171.29, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3cc4c(=O)n(Cc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: FGKGBXOTDLKUOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 554.56, ALogP -0.7, HBA 10, HBD 2, PSA 198.46, QED 0.27
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AUUZIEHJJBQQIG-VNYTWHDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.95, ALogP 2.15, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): NC(=O)c1c[nH]c2nc(N)nc(N[C@H]3CC[C@H](O)CC3)c12
InChIKey: MGGSRUMGOBISBK-LJGSYFOKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.33, ALogP 0.35, HBA 6, HBD 5, PSA 142.94, QED 0.55
Compound (SMILES): O=C(Nc1nccn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: ZBZLIMXLZLGHSQ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2cc(-c3cccnc3)nn2)cc1
InChIKey: YWSALSKBBBBCFM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.44, ALogP 3.42, HBA 6, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(CNC(=O)c3cn(C)cn3)cc2)c(C(F)(F)F)c1O
InChIKey: RYINQFMHVVYWNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 475.47, ALogP 4.49, HBA 6, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): CNC(=O)C(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: VDWAHCBRCUHWHK-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.42, ALogP 2.34, HBA 4, HBD 1, PSA 72.96, QED 0.67