lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C(Cl)C(=O)c3ccc(C)cc32)cc1
InChIKey: XAIFKXGQADSKFS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.74, ALogP 4.2, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C3=CCNCC3)cccc12)C1CC1
InChIKey: YQFXBUIYNRLMAO-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.95, ALogP 5.75, HBA 5, HBD 3, PSA 61.87, QED 0.46
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C3CNC3)cccc12)C1CC1
InChIKey: WXRIJNMMLMGSAK-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.91, ALogP 5.06, HBA 5, HBD 3, PSA 61.87, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: NEADMXBONWLZEY-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(-n2cncn2)cc1)N1CCCc2ccccc21
InChIKey: CEIBQCSJVYOOFF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.41, ALogP 2.41, HBA 5, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(C)cc2)cc1
InChIKey: LRNJMTBPKNEFGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 41240 nM (pChEMBL 4.380000114440918)
Descriptors: MW 572.62, ALogP 6.76, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): N#Cc1ccc2c(c1)nc(CCc1ccc(-c3ccc(N)nn3)cc1)n2Cc1ccccc1Cl
InChIKey: RVJCYHXDGNTGKI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 464.96, ALogP 5.43, HBA 6, HBD 1, PSA 93.41, QED 0.36
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/C=C/c3ccccc3)S2)SC1(C)c1ccccc1
InChIKey: DPFRXWFJKPOIJH-YDJMSOKMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 448.57, ALogP 4.54, HBA 6, HBD 1, PSA 74.13, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: KAXTVNFTSVCRDQ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.32, ALogP 1.86, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(Nc4ccc(C#N)cc4F)ncnc23)CC1
InChIKey: DPPIHQYPUSNOQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.51, ALogP 3.99, HBA 9, HBD 2, PSA 128.95, QED 0.59
Compound (SMILES): Cc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1.[Br-]
InChIKey: YRBQQQPNZSZZDL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cn1ncc2cc(Nc3n[nH]c4cccnc34)ccc21
InChIKey: AADIDHFXTKJENY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.29, ALogP 2.59, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: YVNJUSMTPJJUGG-SQDYOIKASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 274.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 881.9, ALogP -6.33, HBA 16, HBD 14, PSA 442.24, QED 0.08
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIKey: QLOLUYUIYUIRSU-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 347.34, ALogP 4.55, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): COc1cccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: IAGJTVXIRNIAKP-JAPCRPDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): O=S(=O)(Nc1c(C2CCCCC2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: SPKADYZAIWZXTA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.38, ALogP 5.85, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: RCCQIIWXJKIXKZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.59, ALogP 4.41, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: ZOWCCMQGTPLMKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 8.64, HBA 3, HBD 1, PSA 46.53, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC[Se]C[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: AXNMSKUYWUWMQF-ZDAHPACKSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C)cn3)CC2)cc1
InChIKey: DBDWRJAVJIRQIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.47, ALogP 2.66, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12
InChIKey: NKLIBJZDQJQOBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of Nav1.7 in rat dorsal root ganglions at -60 mV holding potential by patch clamp assay
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.45, ALogP 3.59, HBA 6, HBD 1, PSA 87.72, QED 0.69
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): O=C([O-])c1cccc(NC(=O)c2c3c(n4ccccc24)C(=O)c2ncccc2C3=O)c1.[K+]
InChIKey: DFXXFRCPIPYWPO-UHFFFAOYSA-M
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 411.37, ALogP 3.06, HBA 6, HBD 2, PSA 117.84, QED 0.47
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2n1
InChIKey: UNQWPAANVUURSJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 408.93, ALogP 3.83, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OCC1CC#C/C=C\C#CCC1
InChIKey: JGSWONLDXYWFKC-IXAMXUSMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha expressed in HEK293 cells assessed as reduction in estrogen-induced transcriptional activation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.62, ALogP 4.89, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1ccc(CCl)cc1)N[C@@H](COP(=O)(O)O)C(=O)NCCc1ccc(O)cc1
InChIKey: POWSFNHJMAGOFQ-SFHVURJKSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 513.87, ALogP 0.81, HBA 6, HBD 6, PSA 174.29, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QHIHPDZLJJKNHS-NHGIVSLASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1396.62
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C
InChIKey: KXRWVKNKTDEQLK-SRECOIMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 412.57, ALogP 5.23, HBA 5, HBD 1, PSA 54.29, QED 0.31
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2o1
InChIKey: JJOKEZWDTKTOEQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.53, ALogP 6.2, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): COC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: HJDHYWBGLVTHKF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 305.29, ALogP 2.5, HBA 5, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C#N)cc2F)C3)cc2cn[nH]c12
InChIKey: LXKPLRSSCBCYMA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.47, ALogP 3.54, HBA 4, HBD 1, PSA 93.09, QED 0.67
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCNCC2)n1
InChIKey: QDIJVNXMKNMYPL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccccc2COc2cc(F)cc(F)c2)ccc1O
InChIKey: BVDBINPOLMYSOV-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.32, ALogP 4.61, HBA 3, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: JBKXBZAINDVBQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1203.12
Compound (SMILES): COc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl
InChIKey: WSHQSNODWQYJOP-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 412.88, ALogP 2.64, HBA 7, HBD 2, PSA 106.26, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1C
InChIKey: MIGNXFGBOCCXMK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 474.52, ALogP 2.97, HBA 8, HBD 3, PSA 129.57, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: HTSKKSHDBBPAFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 638.77, ALogP 6.99, HBA 9, HBD 5, PSA 159.08, QED 0.04
Compound (SMILES): CN(C)CCCc1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: SXFDLHASAAXTFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.76, ALogP 2.96, HBA 5, HBD 1, PSA 54.19, QED 0.88
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FPNWUYFLHLYAJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.99, ALogP 4.77, HBA 4, HBD 1, PSA 65.01, QED 0.54
Compound (SMILES): O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: KZJHWEJVIDNHJM-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.31, ALogP 3.47, HBA 4, HBD 2, PSA 84.08, QED 0.61
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(Cl)s1
InChIKey: XHPVHSOBTHKQIZ-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.15, ALogP 6.67, HBA 6, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: YULOYCPWASTKEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.97, ALogP 4.5, HBA 4, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(SCCCC(=O)O)c(F)c3)c2)C1
InChIKey: PGAMSTDYIHZQDY-JOCQHMNTSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.45, ALogP 5.42, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): C=CC(=O)NCC1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: OQTKPKMOPDOJNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.55, ALogP 4.28, HBA 6, HBD 2, PSA 106.78, QED 0.45
Compound (SMILES): CC(C)CCOc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N
InChIKey: SRXAXEMXJLOVTC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.41, ALogP 4.15, HBA 6, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(-c4nnn[nH]4)cc3)cc(-c3ccco3)n2)cc1
InChIKey: USRGBKWMTGTJFM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.41, ALogP 4.73, HBA 6, HBD 1, PSA 104.28, QED 0.48
Compound (SMILES): O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)s1
InChIKey: QCDKZHIGSPUDSP-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.26, ALogP 2.63, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: QHZJXKAMIYFJAG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 439.45, ALogP 5.92, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(C)o1)C4=O
InChIKey: FKRHKRLZJPDPKV-YRPGIQBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.4, ALogP 3.74, HBA 8, HBD 2, PSA 123.27, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(Br)cc2)cc1
InChIKey: AKSCKRVJNXCNOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4715.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.25, ALogP 2.04, HBA 6, HBD 2, PSA 128.17, QED 0.66
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OCCN1CCCC1
InChIKey: WTLKOVZDRLVRQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.86, ALogP 4.25, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XQSQCPKTXXORGA-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCO[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: FUPLMCDALVVROC-QEIWAGNOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.73, ALogP 5.15, HBA 6, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cccc3ncccc23)CC1
InChIKey: ASVFLYGSJJAYEW-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.41, ALogP 3.59, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: NNYPDIFJISZQHF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 465.74, ALogP 7.62, HBA 4, HBD 2, PSA 58.56, QED 0.18
Compound (SMILES): Cc1nc2ccc(-c3cccc4ncccc34)cc2c(=O)[nH]1
InChIKey: HAOHZPGXGGXRAR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 287.32, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCCC4C(=O)OC)cc3)ncc2Cl)c1
InChIKey: AOHVYEQRIMLENE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 551, ALogP 4.28, HBA 9, HBD 3, PSA 134.78, QED 0.25
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)c1
InChIKey: HVWVUKQRUZDGEA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 4.19, HBA 5, HBD 1, PSA 86.09, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: WLOCKZOWFWGHHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.39, ALogP 3.68, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(NCCN)cccc12)C1CC1
InChIKey: XRKBCXMGGURXKD-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.92, ALogP 4.75, HBA 6, HBD 4, PSA 87.89, QED 0.43
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CCC1
InChIKey: MIDSARJETKTAIC-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.86, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.6
Compound (SMILES): Cc1cc(N2CCc3cc(F)sc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: RCIKALGYTRGPPN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 374.53, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): NCCCCCCC(=S)N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21
InChIKey: PARGQTASVFTBFK-HPNDGRJYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-6 tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in Baculovirus infected Sf9 cells by dissociation-enhanced lanthanide fluorescence immunoassay/time-resolved fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.63, ALogP 5.86, HBA 4, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Br)cc2)cc1
InChIKey: OVUOSGZYUOOKKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 655.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.27, ALogP 1.84, HBA 6, HBD 2, PSA 111.1, QED 0.68
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIKey: LXKKOFJQZODRTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 33760 nM (pChEMBL 4.46999979019165)
Descriptors: MW 589.56, ALogP 6.05, HBA 10, HBD 1, PSA 146.93, QED 0.12
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OCCCN(C)C
InChIKey: XLYSEJAKCUCQGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.39, ALogP 2.84, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CCOCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: ULRGDYKGDBDNIB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.5, ALogP 1.45, HBA 9, HBD 3, PSA 138.8, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: XTUKYCUOLCOMAX-JIZRHFDASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 547.65, ALogP 3, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: UAGNHVFBJJUWLW-QLKFWGTOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Bid-BH3 peptide binding to Mcl-1 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 796.95, ALogP 7.97, HBA 8, HBD 3, PSA 156.74, QED 0.04
Compound (SMILES): OCc1ccc(-n2cccc2)cc1
InChIKey: LQQQPLUFBVYLRE-UHFFFAOYSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6 tagged VHL (54 to 213 residues)/ELoC (17 to 112 residues)/EloB (1 to 120 residues) (unknown origin) complex expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 173.21, ALogP 1.97, HBA 2, HBD 1, PSA 25.16, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: AUJJTGGBJDFHAC-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.153 nM (pChEMBL 8.670000076293945)
Descriptors: MW 472.59, ALogP 4.1, HBA 4, HBD 5, PSA 98.41, QED 0.2
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIKey: PRQNPTSOILNGAW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GFP-fused GABA-A alpha1/beta2/gamma2 receptor expressed in human tsA201 cells at -60 mV holding potential by whole-cell voltage clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 6.19, HBA 2, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC
InChIKey: WQZKUAVQZUIPID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.27, ALogP 3.14, HBA 6, HBD 1, PSA 94.17, QED 0.54
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FJGVGBAFUMYHRZ-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.6, ALogP 5.19, HBA 5, HBD 3, PSA 79.04, QED 0.44
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C=O)c2)c1
InChIKey: UDSLEOKWMDWMEP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1s (unknown origin) using Cbz-Gly-Arg-S-Bzl as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 5 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.55, ALogP 4.07, HBA 6, HBD 2, PSA 101.08, QED 0.27
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: GUEYQPYRZAOWQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.37, ALogP 0.32, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(CN)nc3n2)cc1CO
InChIKey: MHLSWTYJKBTJCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.44, ALogP 1.49, HBA 8, HBD 2, PSA 106.62, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: PDSOAOWMGLWOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.4, ALogP 1.16, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC=O
InChIKey: ZFILMFKMVKPBNS-LSXSSXCESA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human factor B-induced cleavage of C3 after 3 hrs by coomassie brilliant blue staining-based gel electrophoresis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 824.04, ALogP -1.74, HBA 10, HBD 13, PSA 344.57, QED 0.02
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VTEYOJJPKQGFET-GYKFKOCVSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2319.79
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: JELGCFDSBMQKLU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.35, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C#CC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: SOUZAGJRYQSXAP-UZNJVIDBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of N-terminal His-tagged XIAP BIR3 domain (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1028.38
Compound (SMILES): Clc1cccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)c1.[Br-]
InChIKey: XKTOEHOXGBACHQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: ZSVQHSBEMKVAAM-QPLCGJKRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in Sf9 cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 446.55, ALogP 4.82, HBA 5, HBD 3, PSA 82.03, QED 0.25
Compound (SMILES): CN(C)C[C@@H](Nc1nnnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1
InChIKey: FNHMTJIEQJSFHU-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 405.29, ALogP 3.15, HBA 6, HBD 2, PSA 97.03, QED 0.65
Compound (SMILES): CCCC(C)O/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-RHJPCBELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)nc(NCc1ccc3cc[nH]c3c1)n2Cc1ccccc1Cl
InChIKey: JBNVNCOCZZYRBY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 5.7, HBA 4, HBD 2, PSA 69.43, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BRJQISSUYQUOIY-GJZDNIEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1871.26
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: QFGRBFXJHAZDPE-FYEYUANWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1166.48
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: JIANLKMHKGKAQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.39, ALogP 1, HBA 9, HBD 1, PSA 114.47, QED 0.71
Compound (SMILES): N[C@@H](Cc1cccc(C(=O)OCCO)c1)C(=O)O
InChIKey: XKUGEYZFKRHITK-JTQLQIEISA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 253.25, ALogP -0.21, HBA 5, HBD 3, PSA 109.85, QED 0.61
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C2=NO[C@@H]3OCC[C@H]23)c1
InChIKey: XBFTYIUJDHIRKZ-SUWSLWCISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 41126 nM (pChEMBL 4.389999866485596)
Descriptors: MW 588.68, ALogP 0.15, HBA 10, HBD 4, PSA 164.65, QED 0.24
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: KWTKTQZYNFEAFS-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.39, ALogP 4.42, HBA 3, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)N(c3ccc(C(F)(F)F)cc3)C4)ccc2[nH]1
InChIKey: OIICPRKYJNYLFO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.47, ALogP 4.55, HBA 3, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: TWOWBEYNGIIMFS-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 3.39, HBA 3, HBD 2, PSA 75.16, QED 0.75
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C1CCN(C(C)=O)CC1
InChIKey: AZHQTZUEVFODRJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.4, ALogP 2.04, HBA 5, HBD 1, PSA 75.71, QED 0.86