lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GOVQVQYWNAENDB-AVIQUFBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 907.05, ALogP -1.44, HBA 10, HBD 11, PSA 318.51, QED 0.05
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)oc12
InChIKey: PDWOCJYQRFJTLB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.4, ALogP 2.76, HBA 5, HBD 3, PSA 93.18, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
InChIKey: JCMFNSIKKLYXCX-NXVVXOECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 261.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.5, ALogP 1.46, HBA 6, HBD 3, PSA 130.72, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1
InChIKey: DQCGXRBVHKPVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.56, ALogP 2.39, HBA 9, HBD 1, PSA 123.88, QED 0.46
Compound (SMILES): Cc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: GIITUUKTGPPHJY-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.44, ALogP 1.84, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: SKNIFYPVJQQQRP-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.65, ALogP 6, HBA 5, HBD 0, PSA 68.2, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1
InChIKey: PPWKGNQJWAIXDT-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 542.64, ALogP 4.93, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1NCSc1ccc(Cl)cc1
InChIKey: AIHNQWNRXIXYDC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.76, ALogP 4.41, HBA 4, HBD 1, PSA 55.17, QED 0.38
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: JWVPTYNJTNADOU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.48, ALogP 4.04, HBA 8, HBD 3, PSA 121.09, QED 0.34
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZKLYQHVHVVAWTL-DDBJZMQKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using Suc(OMe)-AAPV-pNA as substrate after 30 mins
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1490.73
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(Cl)cc3C(F)(F)F)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: JLVQOZOOMHSXER-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 531.34, ALogP 8.24, HBA 2, HBD 1, PSA 37.91, QED 0.2
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: ZJQVEQKLMMZDON-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): Oc1cccc(C(O)CNCc2c(Cl)cccc2Cl)c1
InChIKey: FSRDJXXZGAOXAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cccc12
InChIKey: IKZNOPCOTMWDLP-UHFFFAOYSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15528
Assay: Inhibition of human CYP27B1
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.43, ALogP 5.13, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIKey: UVKSSOACQPJGBB-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.54, ALogP 4.96, HBA 5, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1)N1CCC1
InChIKey: LBYBPUSGLLAODS-TZIWHRDSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 455.99, ALogP 3.62, HBA 6, HBD 0, PSA 71.45, QED 0.61
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(C(C)C)cc1)CC(=O)N2
InChIKey: KEWPZLQQPUGOCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.47, ALogP 3.57, HBA 7, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N(OCc2ccccc2Cl)C(C)C(=O)O)cc1
InChIKey: MUVMHVKVZRMZFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.8, ALogP 3.4, HBA 4, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: VENYONTWRDJMIS-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 438.44, ALogP 3.69, HBA 7, HBD 0, PSA 89.94, QED 0.44
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCC(C)C)C[C@H]12
InChIKey: IUSLNKPDMVLBNM-BONGUKEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 516.02, ALogP 2.85, HBA 10, HBD 3, PSA 122.39, QED 0.34
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccccc2)nn1
InChIKey: BTMGSZQBVKGCHR-HTXMBPOHSA-N
Target: Na+/K+ ATPase alpha-2/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.64, ALogP 0.96, HBA 9, HBD 6, PSA 152.09, QED 0.35
Compound (SMILES): O=C(C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-CQSZACIVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1
InChIKey: LWKXXMIGWXDPTM-INIZCTEOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 519.87, ALogP 2.73, HBA 8, HBD 2, PSA 134.82, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2c[nH]c(-c3ccncc3)n2)c1
InChIKey: AGVLCYIXOACYIT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.46, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(-c4ccc(O)cc4)cc23)c1CO
InChIKey: NUBJNGLNIRWSPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.56, ALogP 6.42, HBA 5, HBD 3, PSA 91.14, QED 0.25
Compound (SMILES): Nc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)s1
InChIKey: LYERBOIYNGNNDJ-PAGZJXIJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 711.77, ALogP 4.84, HBA 12, HBD 6, PSA 180.67, QED 0.09
Compound (SMILES): C[C@@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-YRILPIOLSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by SPR assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)c(Br)c2oc1=O
InChIKey: YXOLQFZJHGWHLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.94, ALogP 2.72, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CC1=CC[C@@]2(CC1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: ZIOMQRRFPWLXDN-YOOVYSLHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal His-tagged 11beta-HSD1 expressed in Escherichia coli using cortisol as substrate by fluorescence-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SDGGLMMHOSCYCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.58, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): O[C@H]1CC[C@H](Oc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: BXDBIBWQAOOKSS-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.65, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(CCCCc1ccccc1)CSC(C)=O
InChIKey: PVQHNKSRLFOIFO-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.47, ALogP 5.31, HBA 5, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCn1nc(-c2cccc3cccnc23)cc1-c1ccc(N)nn1
InChIKey: ZNZMWUHBNUGUQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.37, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(Cl)cc2)cc1
InChIKey: WVATTZBOYOQAAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 458.92, ALogP 3.19, HBA 5, HBD 3, PSA 120.93, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIKey: AVHVAWORYAADDV-UUIMEJOCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.72, ALogP 5.54, HBA 7, HBD 2, PSA 144.71, QED 0.14
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HPEQWSNSVPKPGP-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.73, ALogP 4.25, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccncc2)c1
InChIKey: HZEQGOAXOOPOOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(CCC#Cc1ccc(C(=O)O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: MONVNASQEVKMMQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.36, ALogP 2.55, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: QHINIWYTBTXSOX-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 701.55, ALogP 9.07, HBA 5, HBD 0, PSA 58.56, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: OSDAHXNKDVHYAT-BAZUOMPJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2589.11
Compound (SMILES): O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2c1ccc1ccccc12
InChIKey: JQORTDPRORVRDB-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 30.04 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.3, ALogP 4.43, HBA 6, HBD 0, PSA 116.49, QED 0.3
Compound (SMILES): Cc1ccc(C)c(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c1.[Na+]
InChIKey: XVWYPEOOCAMIHO-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor transfected in human 1321N1 cells assessed as inhibition of ADP-activated intracellular calcium mobilization preincubated for 30 mins followed by ADP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JFXLSQKKCOXHHA-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.52, ALogP 4.74, HBA 3, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(C)cccc3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: WJRHPAULQVASLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.61, ALogP 6.71, HBA 6, HBD 0, PSA 39.52, QED 0.26
Compound (SMILES): N#CC1(NC(=O)[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CC1
InChIKey: LDGOTHYJHKJQQI-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cell membranes after 45 mins by [35S] GTPgammaS binding based scintillation counting analysis
Measurement: EC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 495.42, ALogP 4.28, HBA 8, HBD 2, PSA 138.07, QED 0.4
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccccn4)cc3)c(N)c2c1C
InChIKey: HILFUNPWISWKFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1
InChIKey: GQRQYGYKBHIQTP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.51, ALogP 3.88, HBA 4, HBD 5, PSA 107.86, QED 0.25
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: KEBMTQUUYBYPGI-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.45, ALogP 3.27, HBA 4, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-CKNGIIGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): O=C(CSC(=S)NN1CCOCC1)NCc1ccc2c(c1)OCO2
InChIKey: UECJOGYRJOLAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 0.287 nM (pChEMBL 9.539999961853027)
Descriptors: MW 369.47, ALogP 0.89, HBA 7, HBD 2, PSA 72.06, QED 0.74
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)N[C@@H](CO)C(=O)O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: QTTXNAZRANVJPE-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.49, ALogP -0.42, HBA 8, HBD 5, PSA 179.82, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-MRTSDAHRSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): c1cncc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2cccnc2)c1
InChIKey: CFJSRSLPNHMHBB-NOCHOARKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(F)cccc32)c1
InChIKey: DIRYMBZGDQOVIU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2ccc3cc(OCc4ccccc4C(=O)O)ccc32)cc1
InChIKey: HBHKYDJZELTNAN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.57, ALogP 6.69, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCc2ccccc2)C(=O)[C@H]2CCCN2C1=O
InChIKey: PFABKGVIUMZGBU-JTFXXKKVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 934.11, ALogP 2.96, HBA 7, HBD 9, PSA 250.5, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VNHDZSKFRHHFSI-HVMWGAIQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3435.85
Compound (SMILES): O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: FTVZQBRZEPGBCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KETRHRZHPRKGQX-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.56, ALogP 2.65, HBA 7, HBD 2, PSA 118.06, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1.Cl
InChIKey: AIVAMFNNYVSLIS-OYRYOUQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA method
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 440.53, ALogP 2.67, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XFQJUBHCQDVLTG-AVSSONEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 697.86, ALogP 3.28, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12
InChIKey: DFLMYYBQQIIOLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.43, ALogP 1.94, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: YHGNSFIRQXAUBS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.63, ALogP 4.67, HBA 9, HBD 2, PSA 101.08, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GUWWYBWZNZHGRM-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 447.5, ALogP 3.14, HBA 8, HBD 0, PSA 99.44, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: GWDIEKMJVLZAJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)[C@@H](F)C4)s3)cc12
InChIKey: JOKGGIOBLBGJDN-GXTWGEPZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.45, ALogP 2.05, HBA 6, HBD 3, PSA 102.5, QED 0.59
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1cccs1
InChIKey: PYHPBHTYKBOFTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 582.54, ALogP 6.01, HBA 4, HBD 1, PSA 100.48, QED 0.23
Compound (SMILES): C#CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: JWNNVZINYHGLQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.48, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCSC)N=C(c2ccccc2)c2ccccc21
InChIKey: XWTLBJATJCSEOM-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.57, ALogP 4.34, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccc[nH]1
InChIKey: PWVROMLXCZFXEC-BQYQJAHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 215.23, ALogP 3.05, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(F)cc43)c3ccccc3)cc2)CC1
InChIKey: RWFBXHIDSWKHEB-DQSJHHFOSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.59, ALogP 3.97, HBA 5, HBD 2, PSA 67.92, QED 0.5
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(n5cnnc5C(F)(F)F)CC4)cc3n2)c1
InChIKey: FQONYOQKVJPKAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.59, ALogP 4.35, HBA 10, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: JVQOSYRZNGRILD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.28, ALogP 1.07, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(N3CCOCC3)[nH]c(=O)c2s1
InChIKey: PURUKQSHGWZISI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.37, ALogP 1.52, HBA 6, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC(C)C)ccc31)OCO2
InChIKey: UZLLGNWABVRSKB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 581.63, ALogP 4.84, HBA 9, HBD 2, PSA 141.45, QED 0.24
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: SENQYYGFRJAZIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of recombinant full length wild-type 3'-FLAG-tagged BTK (unknown origin) expressed in HEK293T cells assessed as reduction in Y223 phosphorylation measured after 4 hrs by Western blot method
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 649.79, ALogP 6.48, HBA 7, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CCNC(=O)C1
InChIKey: LEWFGZBGBZSKNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 523.6, ALogP 3.86, HBA 8, HBD 3, PSA 113.41, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: GAAUVDDBVNELFU-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.87, ALogP 2.29, HBA 10, HBD 4, PSA 177.21, QED 0.34
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KWNFSJLIQMJIHN-PMIOLOJASA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1505.77
Compound (SMILES): O=S1(=O)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: RLDXRZALYBNDPT-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.72, ALogP 3.42, HBA 6, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)ccc21
InChIKey: HHQVWOAKOPBQDP-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.82, ALogP 2.86, HBA 5, HBD 1, PSA 91.96, QED 0.76
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@]12CCC[C@](C(=O)O)(CC1)CC2
InChIKey: JXQDUKPILAKMDX-HNRBIFIRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.57, ALogP 5.71, HBA 7, HBD 3, PSA 135.5, QED 0.28
Compound (SMILES): COc1c(Br)cc2cc(C#N)c(=O)oc2c1[N+](=O)[O-]
InChIKey: GYHBLYCCNPCHDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.07, ALogP 2.34, HBA 6, HBD 0, PSA 106.37, QED 0.48
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: FJGAVEBUHKKNLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 594.5, ALogP 6.09, HBA 3, HBD 1, PSA 100.48, QED 0.22
Compound (SMILES): CCN(c1ncc(C(N)=O)c2sc(-c3ccccc3)cc12)[C@H]1CCCNC1
InChIKey: WRRULJLHHSXDFQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.52, ALogP 3.64, HBA 5, HBD 2, PSA 71.25, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SCCNC(=O)CC)nc3-c3ccccc3)ccn2)c1
InChIKey: AUPQYGXJGKNTSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.64, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.12
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-DTPOWOMPSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CZCUVDQEGPHUNS-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.806 nM (pChEMBL 9.09000015258789)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JTDCLAWQNXCGLV-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 607.7
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2c2ccccc2)cc1
InChIKey: DBLFHVJPOMZCBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 408.48, ALogP 2.83, HBA 4, HBD 2, PSA 100.7, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: GAKZQUAKTMXYIH-BAYCTPFLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.78, ALogP -0.11, HBA 9, HBD 3, PSA 114.55, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: BXSSOAIGLMVYQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 532.6, ALogP 4.78, HBA 9, HBD 2, PSA 99.17, QED 0.47