lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1Nc1nc(C)cs1
InChIKey: QNQGZWJAERMMJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.32, ALogP 3.76, HBA 3, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AJBTYCBMFBAWKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 545.9, ALogP 5.92, HBA 5, HBD 3, PSA 109.67, QED 0.2
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIKey: CQJYGJIRISQNLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 1.97, HBA 5, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): COc1cc2c(Nc3cccc(O)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: LSXUGQZBLRIRJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 488.54, ALogP 5.5, HBA 8, HBD 2, PSA 109.99, QED 0.16
Compound (SMILES): CN(CCC(C)(C)N)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: USJDAFDGWHKLDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.42, ALogP 2.65, HBA 6, HBD 1, PSA 80.82, QED 0.78
Compound (SMILES): CN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: OZWXDWVFTIFZHS-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
InChIKey: LIRGVHIAOLGZJX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.39, ALogP 3.8, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(CCc3ccccc3)c2)cc1
InChIKey: OETCYVILHFTAQU-AREMUKBSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.55, ALogP 5.01, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): CCCCCCCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIKey: KKDDLYILOFMZLV-DYTRJAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.55, ALogP 5.14, HBA 2, HBD 2, PSA 50.41, QED 0.24
Compound (SMILES): Fc1ccccc1Cc1cnc(-c2ccccn2)nc1N1CCOCC1
InChIKey: JRGUXFPPMCIQBH-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.4, ALogP 3.11, HBA 5, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): N#Cc1ccnc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: DRZSZCLNDDNNIQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.48, ALogP 5, HBA 4, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IXKZMODPGURCIN-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 632.72, ALogP -0.24, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)n2)COC3)cc1NS(C)(=O)=O
InChIKey: RWTCPIMQTSKFFW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.63, ALogP 2.42, HBA 9, HBD 2, PSA 123.11, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)S(=O)(=O)c3cc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: WPYDPKBUDYKIHW-PCBSYPELSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0807 nM (pChEMBL 10.09000015258789)
Descriptors: MW 913.07, ALogP 5.68, HBA 12, HBD 4, PSA 227.24, QED 0.12
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(-c2nccs2)ccc1C(=O)O
InChIKey: DVRJELPWSOJIOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of Flag-tagged TRPM4 (unknown origin) expressed in HEK293 cells assessed as reduction in intracellular Na+ influx after 45 mins by ANG2 dye-based fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.83, ALogP 4.18, HBA 5, HBD 2, PSA 88.52, QED 0.66
Compound (SMILES): C=CCCCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: RCYZVDUQJVZFNR-NSHDSACASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 39220 nM (pChEMBL 4.409999847412109)
Descriptors: MW 355.41, ALogP 1.77, HBA 7, HBD 4, PSA 116.09, QED 0.23
Compound (SMILES): CN(c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: RLOLPWZMPBNNMD-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.3, ALogP 2.57, HBA 4, HBD 1, PSA 58.95, QED 0.87
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: MNYZVYNGYHFJQY-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 750.8, ALogP 3.94, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1ccc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cc1
InChIKey: XQLBMKLRQAOQAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.44, ALogP 3.64, HBA 5, HBD 3, PSA 110, QED 0.62
Compound (SMILES): c1nc2c(s1)CCN(CCCCN1CCc3ncsc3CC1)CC2
InChIKey: XWOWUPZMWGTZIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.57, ALogP 2.88, HBA 6, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OC3CCCCC3)c3ccccc23)ccc1F
InChIKey: COEKSPVJXDPCRD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.5, ALogP 5.19, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): COC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: BDVURBMTGGKNAL-NEPQHZLESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.9, ALogP 1.96, HBA 8, HBD 3, PSA 105.45, QED 0.63
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O
InChIKey: VDINOEOOUILKFN-DXPJPUQTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 476.53, ALogP 2.92, HBA 5, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): COC(=O)c1sc2nc(C)c(OC)cc2c1N
InChIKey: NJUDHXYYIVPHOK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 252.29, ALogP 1.98, HBA 6, HBD 1, PSA 74.44, QED 0.83
Compound (SMILES): CN(C(=O)c1c(C(=O)C(c2cccc3ccccc23)P(=O)(O)O)ccc2ccccc12)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: AUTKGRKJABPZNR-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G in human neutrophils using Suc-Ala-Ala-Pro-Phe-(p-nitroanilide) as substrate for 15 mins by spectrophotometric method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 670.7, ALogP 7.62, HBA 4, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): Fc1ccc2nccc(Nc3ccccc3F)c2c1
InChIKey: NEKLSNPNRKXGQZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant human full-length GST/His-fused CDK8/CycC expressed in Sf9 insect cells using RBER-IRStide as substrate after 1 hr in presence of [gamma33P-ATP] by microbeta scintillation counting method
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 256.25, ALogP 4.26, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O
InChIKey: MPFIEXJVYWZRIT-ULJHMMPZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 439.52, ALogP 3.72, HBA 5, HBD 1, PSA 75.87, QED 0.61
Compound (SMILES): CC(=O)Oc1cc2c(C(=O)NCC3CCCO3)c(C)oc2c2ccccc12
InChIKey: OGCAPBOVBMIJQJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.4, ALogP 3.73, HBA 5, HBD 1, PSA 77.77, QED 0.56
Compound (SMILES): CSC[C@H]1CN(Cc2[nH]nc3c(N)ncnc23)C[C@@H]1O
InChIKey: UXZLPUQLNMTIKB-APPZFPTMSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.38, ALogP 0.09, HBA 7, HBD 3, PSA 103.95, QED 0.73
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XYELHMUZUMBCJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 476.53, ALogP 4.65, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)s2)c2ccc(Cl)cc12
InChIKey: JWKOMTYIHHTXIR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.31, ALogP 4.82, HBA 5, HBD 1, PSA 51.46, QED 0.5
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CC(=O)C[C@@H]3CCCC[C@H]32)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZTSFUAUJWPSOHF-OMFSHECZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 690.88, ALogP 5.8, HBA 9, HBD 0, PSA 103.84, QED 0.24
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(F)c3)C2)cc1
InChIKey: VJCWPFRIBTUYTJ-PVUOONDNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.471 nM (pChEMBL 9.329999923706055)
Descriptors: MW 800.72, ALogP 3.04, HBA 8, HBD 3, PSA 168.05, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: QVBWDKHYJDQLLJ-ZYYPMGICSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 4155.87
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: QIKTXBKZPODYGO-RSPDNQDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 375.45, ALogP 2.93, HBA 5, HBD 2, PSA 93.5, QED 0.36
Compound (SMILES): Cc1c(N2CCCC(Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FIBIKHJPJWCLRM-PEFOLFAWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 544.65, ALogP 4.8, HBA 6, HBD 1, PSA 73.26, QED 0.35
Compound (SMILES): O=C(Cn1ccnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: FZDZYTLKWIVWTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.88, ALogP 1.81, HBA 8, HBD 2, PSA 122.35, QED 0.56
Compound (SMILES): CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)C(=O)NS(C)(=O)=O
InChIKey: MLTBTTKMLADUFF-GZIHESCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.63, ALogP 0.35, HBA 9, HBD 5, PSA 165.5, QED 0.34
Compound (SMILES): O=C1C(O)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIKey: AAGUTQXRQQTPPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.26, ALogP 3.97, HBA 4, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1C
InChIKey: CHTCZVQOUGLMCX-XBGYUKFQSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in rabbit skeletal muscle microsomes assessed as decrease in NADH absorbance by NADH-coupled enzyme assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 876.99, ALogP 5.13, HBA 17, HBD 9, PSA 275.5, QED 0.03
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: YDGIDMHKHFFVPX-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.34, ALogP 0.64, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): N#Cc1cncc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c1O
InChIKey: ZDUQTPNQSTXJGQ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.21, ALogP 2.91, HBA 5, HBD 2, PSA 103.08, QED 0.87
Compound (SMILES): COc1ccc(OC2CCN(c3ccc(S(C)(=O)=O)cc3NC(=O)c3cn(CF)nc3OC)CC2)c(F)c1
InChIKey: WERHNYIZJGCTCH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.58, ALogP 3.67, HBA 9, HBD 1, PSA 111.99, QED 0.43
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: NMKQUXIRXOZOAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: XCLPUCIBZGBWJW-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): C[C@@H]1CC[C@@H](c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)C1
InChIKey: LSTKSEATDGHIEL-CHWSQXEVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.48, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1C
InChIKey: JOPFBVSOHXIJNK-NDEPHWFRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CC1(Nc2nc(-c3ccnc(C#N)c3)nc3cnccc23)CC1
InChIKey: RCWALNDTCVXVTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.92, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): C[C@@H]1C[C@@]12c1ccc3c(ccc4ccc(O)cc43)c1C[C@@H]2O
InChIKey: PRRJPKJJZIGPIA-WFRWYCSKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-estradiol from human recombinant estrogen receptor expressed in insect cells incubated for 17 hrs by radioactive receptor binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 290.36, ALogP 3.89, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O
InChIKey: ZNAULGVROLOSBS-QMMMGPOBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by fluorescence spectrum analysis
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.25, ALogP -0.25, HBA 6, HBD 4, PSA 116.09, QED 0.43
Compound (SMILES): O=c1[nH]c(CNCC(O)CO)c(I)c(=O)[nH]1
InChIKey: KIDWOWZPRJLYHF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.11, ALogP -1.89, HBA 5, HBD 5, PSA 118.21, QED 0.4
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1
InChIKey: USFUHWQRVTVWKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 315.38, ALogP 3.69, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC2=O)C1=O
InChIKey: IBLDNBPEHPHKEK-GUMZZYEQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 2889.55
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BMNAQZUHUCUJPC-KKMHQJMBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1794.09
Compound (SMILES): Cc1c(S(=O)(=O)NCc2ccccn2)[nH]c2ccccc12
InChIKey: FYGMQLDXBBLQFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 2.35, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCc1cc(Oc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: TUODJUIJHBHOTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.84, ALogP 4.18, HBA 4, HBD 1, PSA 78.1, QED 0.71
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(CC)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PFEPVQJOFADWCF-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.56, ALogP 6.43, HBA 6, HBD 1, PSA 83.73, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1noc(-c2cccc(Cl)c2)n1
InChIKey: VGMMCWHMDQYMOS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.77, ALogP 3.1, HBA 7, HBD 2, PSA 106.71, QED 0.5
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: MZQZXAIMFGEKBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O
InChIKey: SZMJCJJLEUHUGG-DAXSKMNVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.18, ALogP 2.97, HBA 5, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)oc2c1-c1[nH]ncc1CC2
InChIKey: PFPKUXZNEGTDOC-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.39, ALogP 1.14, HBA 5, HBD 2, PSA 83.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.94, ALogP 1.56, HBA 6, HBD 3, PSA 160.7, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(-c2cccc(C(=O)O)c2)cc(C(C)(C)C)c1
InChIKey: QAWGJEFTZVJTFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.44, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CN(C)c1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2c2ccc3c(c2)CCC3)cc1
InChIKey: QJJNXLBJIJTTDI-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.52, ALogP 4.81, HBA 3, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FKDXEVQWZJEIRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459, ALogP 4.33, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): O=C(NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: XSIWWRLOCBKNHW-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 546.52, ALogP 7.13, HBA 7, HBD 1, PSA 117, QED 0.11
Compound (SMILES): Cc1nc(-c2ccc(CN(C)Cc3cccc4cnccc34)cc2)[nH]c(=O)c1F
InChIKey: FXFDSSHAZNZWRI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 4.06, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: GTJDRJUXSMAVQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccc(F)cc2)c2ccc(F)cc2)s1)C(=O)O
InChIKey: VHZGFYQOILWALP-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 3.65, HBA 4, HBD 5, PSA 128.3, QED 0.17
Compound (SMILES): CCOC(=O)C=C1CCC(c2ccc(O)cc2)CC1
InChIKey: ZWNOEUDJTQWEPI-QXMHVHEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.33, ALogP 3.54, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: BEBNMQDDUTZZFH-AUWJEWJLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.25, ALogP 4.44, HBA 4, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@@H]1CCN(C[C@H]2CO2)C1
InChIKey: TZGYCNCYUBAJMD-KGLIPLIRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.42, ALogP 2.05, HBA 8, HBD 1, PSA 90.96, QED 0.69
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: ZGLCEUAXGAQKCJ-PVHODMMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.461 nM (pChEMBL 9.34000015258789)
Descriptors: MW 716.08, ALogP 5.36, HBA 6, HBD 3, PSA 122.83, QED 0.14
Compound (SMILES): N#Cc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1
InChIKey: YXAKZGYSCXQGGK-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.38, ALogP 2.76, HBA 5, HBD 3, PSA 105.04, QED 0.71
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: YBGBGJRMHANAPP-BUXZAURWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 609.82, ALogP 4.41, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIKey: QREHBNWFOKFYBG-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.44, ALogP 3.18, HBA 8, HBD 1, PSA 95.34, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCC(=O)C3)c[nH]c12
InChIKey: QMSRTYBDQHWOGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.38, ALogP 3.77, HBA 2, HBD 2, PSA 75.95, QED 0.77
Compound (SMILES): CC1CCCN1S(=O)(=O)c1cc(NC(=O)CN2C(=O)CNC2=O)ccc1Cl
InChIKey: HBSLIVQLLDPGQP-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(Br)cc3C(F)(F)F)n2)s1
InChIKey: XCCCXEWZLNDXSG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.31, ALogP 6.41, HBA 5, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)O[C@H]1C[C@]4(C)C(=CC[C@H]4c4ccoc4)[C@](C)(C(=O)C[C@H]2C(C)C)C13
InChIKey: VFRPZOCWMFDRDV-NFPSAVGUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 566.69, ALogP 5.26, HBA 8, HBD 1, PSA 112.27, QED 0.29
Compound (SMILES): CN1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1
InChIKey: AORRXLCITJJPQQ-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 276.31, ALogP 1.74, HBA 3, HBD 2, PSA 75.01, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: YHKRZYCKKCERAZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): O=C(O)CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: IOKFMLQIXSIPMJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 279.68, ALogP 1.58, HBA 4, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: PUWFWAVQCCORSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 558.68, ALogP 5.51, HBA 8, HBD 1, PSA 120.08, QED 0.23
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: OJMOGUKIYRAILM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.4, ALogP 3.36, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)c5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZACFSBIBIPFAPF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1288.38
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(c1ccccc1)C2
InChIKey: ZJSCPGUZYRXBTQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.6, ALogP 3.46, HBA 5, HBD 2, PSA 55.81, QED 0.61
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)sc1C(c1ccccc1)c1ccccc1
InChIKey: SBDLINHNIINGSP-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.59, ALogP 3.68, HBA 4, HBD 5, PSA 128.3, QED 0.18
Compound (SMILES): O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIKey: CDTBRAGUFMYFOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 3766 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.82, ALogP 4.09, HBA 6, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(F)cc12
InChIKey: FQUZLGUSXLKHRK-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.49, ALogP 5.22, HBA 4, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MRURQHCDYHGSCO-CSMJZVJCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1795.08
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2-c2ccccc2Cl)CC1)c1ccc(F)cc1
InChIKey: OVCQEDRUDXVNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.97, ALogP 6.09, HBA 3, HBD 1, PSA 40.54, QED 0.44