lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: GMLMSLMBQSBHGN-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.57, ALogP 6.33, HBA 3, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: MRZZVWZLVGNCBE-FJQRSJHESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 535.59, ALogP 1.06, HBA 9, HBD 4, PSA 169.36, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCCCN1CCCC1
InChIKey: JIQGNGJSPXZNBD-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 69910 nM (pChEMBL 4.159999847412109)
Descriptors: MW 347.46, ALogP 3.83, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(Cl)cc12
InChIKey: HFBCNFAEWHBUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.05, ALogP 4.5, HBA 9, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc3c(NC(Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: ASWGUDOBPNZODI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.44, ALogP 4.96, HBA 5, HBD 3, PSA 95.34, QED 0.36
Compound (SMILES): O=c1c2cc(F)c(NCCN3CCCCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: DKSGSPBPOORQOR-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 540.64, ALogP 5.66, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FQGGNELGQIQAHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 408.53, ALogP 3.23, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: LWFXECNSBRLPGL-HKBOAZHASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.52, ALogP 4, HBA 3, HBD 2, PSA 55.48, QED 0.6
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1
InChIKey: PATYSVCPSYFQLM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 448.41, ALogP 2.11, HBA 8, HBD 3, PSA 121.33, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: BHZWLXJZXDGAGY-LIWUZWDESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 874.02, ALogP 1.55, HBA 8, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccsc2)n1
InChIKey: OEZABFQGMCLDFW-BAQGIRSFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.45, ALogP 3.36, HBA 6, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1c(O)nnn1CC1CC1
InChIKey: KELMXBIKSCEPDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.34, ALogP 3.87, HBA 5, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: VZSDUOWBVDUKPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.82, ALogP 4.59, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): O=C(c1csc(-c2cccc(F)c2Cl)n1)N1CCOCC1
InChIKey: UGYHYKJPPXOROF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.78, ALogP 3.08, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): COc1cccc(C(=O)c2cc(C(=O)C(F)(F)F)n(-c3cnn(O)c3)c2)c1
InChIKey: HQCQHGZKKHYKHL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 23690 nM (pChEMBL 4.619999885559082)
Descriptors: MW 379.29, ALogP 2.9, HBA 7, HBD 1, PSA 86.35, QED 0.54
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1
InChIKey: QDNDGTZHSMYBCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.59, ALogP 4.14, HBA 5, HBD 2, PSA 87.9, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: CYUWWIBJDNHBIU-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 570.67, ALogP 6.83, HBA 4, HBD 3, PSA 89.7, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)c(O)c1)O2
InChIKey: OHQQAOGBRHYAEP-UWVJOHFNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.39, ALogP 3.09, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): Nc1nc2c(ccn2C(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WLFLAUROICLLOS-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.29, ALogP -0.76, HBA 8, HBD 6, PSA 210.22, QED 0.19
Compound (SMILES): COc1ccc(N(C)c2c(CCC(=O)O)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: NLFAQCWDVWTFLW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 557.59, ALogP 6.38, HBA 7, HBD 1, PSA 76.82, QED 0.21
Compound (SMILES): CCCc1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(C)n3)C2)[nH]n1
InChIKey: YFFSYLDTZXRIBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.48, ALogP 3.1, HBA 5, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CN1CCc2c(sc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c23)C1
InChIKey: JDTAORAKBXNSTE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.38, ALogP 3.66, HBA 4, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): CCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: JXXOAWDMPAWACX-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.43, ALogP 2, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): COc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)ccc1C(N)=O
InChIKey: BEKWIZHAANOJFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 450.5, ALogP 4.18, HBA 7, HBD 2, PSA 107.43, QED 0.39
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: AILULJUPNHYCLE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 <= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.24, ALogP 4.93, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: MVXSCYCMCQNCFC-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 24043 nM (pChEMBL 4.619999885559082)
Descriptors: MW 289.39, ALogP 0.1, HBA 3, HBD 5, PSA 113.91, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(C1CCN(CCCn3ccnc3-c3ccccc3)CC1)C(c1ccccc1F)N2
InChIKey: GDWOOMXZGAXXHZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.66, ALogP 6.12, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CLJZLDBGGLGZDB-LPTQZCDUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 498.43, ALogP 3.61, HBA 5, HBD 0, PSA 79.81, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: UTTWFQUHUQLZGF-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): CC1Cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2OC1=O
InChIKey: PIPIFEBBKGIHAC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 preincubated for 1 hr followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.35, ALogP 2.31, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCNCC1
InChIKey: VVPOIPJZXXIMKU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 431.61, ALogP 3.35, HBA 6, HBD 3, PSA 72.37, QED 0.39
Compound (SMILES): CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
InChIKey: OWKVMNZTKAZLGY-IEBWSBKVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.6, ALogP 2.88, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(N)(=O)=O
InChIKey: WPXGIUPWYVACRH-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 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 401.51, ALogP 2.97, HBA 5, HBD 1, PSA 93.36, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c(CNc3ccc(Cl)cc3)n2)ccn1
InChIKey: JULPCELVMFIVQD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.77, ALogP 3.44, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CC1(O)C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: GDRALBLNEBOPGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.47, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): Cc1cc(Nc2cc(Br)cc(OCC(F)(F)F)c2)nc(N)n1
InChIKey: DMBJTSVRYFWNMA-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 377.16, ALogP 3.81, HBA 5, HBD 2, PSA 73.06, QED 0.85
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LBLSFVDUFBHWDC-QHDHWTAKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.63, ALogP -0.73, HBA 9, HBD 7, PSA 192.47, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)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](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: DQRNGOSKQUJSJM-RZWBACSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4114.79
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Cc3ccccc3)c2OC1C(F)(F)F
InChIKey: YLPACHDKURHZGI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.34, ALogP 6.73, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
InChIKey: WNFDTZSOQSAYGM-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.41, ALogP 4.62, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1
InChIKey: IWFCNIDUKUQMFM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.35, ALogP 2.84, HBA 5, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): Cc1nc(C)c(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)s1
InChIKey: VAMNWMALJCLYJA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.41, ALogP 5.12, HBA 6, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4[C@@H](O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: YQQQDWUXMMWJBP-AFEDFDAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0494 nM (pChEMBL 10.3100004196167)
Descriptors: MW 516.64, ALogP 3.3, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S1
InChIKey: HWOVMANHBOBQRW-YVMONPNESA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): Nc1ccc(-c2c[nH]c3cc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)ccc23)c(F)n1
InChIKey: XMYBFHQGQPKHNT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.48, ALogP 4.49, HBA 6, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Wistar rat plasma DPP4
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: YHJBUCDVOYPWLC-KOHDWXCDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1843.3
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)Cc1cccnc1
InChIKey: UGSOAWJOVKZBHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.48, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): COC[C@@H](C)Oc1cccc2nc(N)nc(N)c12
InChIKey: PGPIOXDJGNVPMB-SSDOTTSWSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 248.29, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)cn3)n2)s1
InChIKey: RVHDTEFNIHBOLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 546.6, ALogP 4.79, HBA 10, HBD 1, PSA 100.03, QED 0.38
Compound (SMILES): CN(c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)Nc2ccccc2B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: WEOPPTJDPGFTCA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.33
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)c1
InChIKey: OAIPADPNBXPRRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.53, ALogP 3.13, HBA 4, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): CC#CCn1cc(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cn1
InChIKey: XMUWSEDPMFHFQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.41, ALogP 1.59, HBA 7, HBD 1, PSA 90.5, QED 0.68
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: ILQLHQMQOBJRMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.51, ALogP 5.93, HBA 7, HBD 2, PSA 93.73, QED 0.32
Compound (SMILES): COc1ccc(C(O)C[Se][Se]CC(O)c2ccc(OC)c(O)c2)cc1O
InChIKey: WTLXCTPHASXPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.29
Compound (SMILES): CNCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O.Cl
InChIKey: BYPDLDUCSQQKRP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 559.74, ALogP 7.35, HBA 5, HBD 1, PSA 60.83, QED 0.18
Compound (SMILES): COc1cc2nc(N(C)Cc3ccccc3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GRCRJEGHKCSKNE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.55, ALogP 3.79, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: TYHOOCFBPYQMCS-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R 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 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.47, ALogP 3.63, HBA 7, HBD 0, PSA 89.69, QED 0.43
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cc(F)ccn2)n1
InChIKey: ADQCAUISHNGVSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)cc12
InChIKey: ZVKYDZGKVABJSX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.31, ALogP 3.31, HBA 8, HBD 2, PSA 115.1, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TWOVPSAQIRJNEK-DTWYIHJYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 2160.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3nc(C)n(CC)c3n2)cc1
InChIKey: IMTGROPFAUHZKC-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.53, ALogP 3.79, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): CCC(C(=O)NC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12)c1ccccc1
InChIKey: JHVBTXMRMLZZNB-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 measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.47, ALogP 2.54, HBA 7, HBD 3, PSA 130.48, QED 0.45
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: IAJRTKXQNKMFNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 22590 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: XHWUKVQPEYWLPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 571.02, ALogP 4.27, HBA 9, HBD 1, PSA 142.31, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: PHFGXBRMOOIRSJ-KSFYIVLOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 513.43, ALogP 4.72, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCc1nc2cccnc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: PEBXLIVSKIOKEF-VOTSOKGWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.57, ALogP 4.08, HBA 5, HBD 0, PSA 37.19, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: KDZPSBDCJHROOD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.57, ALogP 3.81, HBA 7, HBD 2, PSA 128.17, QED 0.41
Compound (SMILES): CO/N=C1\CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: ICXZJAYZTYLYEN-NXBMQGHCSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 603.85, ALogP 7.75, HBA 4, HBD 3, PSA 103.78, QED 0.24
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2c(c1)COC2=O
InChIKey: MTDZGZWEYKUZLF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.35, ALogP 1.49, HBA 4, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(C)=O)CC[C@]314
InChIKey: JTZLEGGRCKOFAR-XZKAXSOVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.55, ALogP 2.53, HBA 6, HBD 1, PSA 92.45, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: IHTWLDYZBSNVES-JDFSLKTNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1551.78
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCCO)cc32)cc(C)c1Cl
InChIKey: ATTXTKISYJQJRJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.88, ALogP 4.75, HBA 4, HBD 1, PSA 43.62, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: QQVFPBLJZZDHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 489.55, ALogP 5.3, HBA 6, HBD 4, PSA 112.16, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(-n4c(-c5ccccc5)cc(/C=C5\SC(=O)NC5=O)c4-c4ccccc4)cc3)cc2)S1
InChIKey: REFHBOVGIOGXRN-DSAROVGPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 625.73, ALogP 8.13, HBA 7, HBD 2, PSA 97.27, QED 0.19
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1Cl
InChIKey: KHGKAKHTWJIELW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1
InChIKey: ZMXNWFRGUZJFLG-CZNDPXEESA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 593.68, ALogP 6.26, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(O)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: MZYGBKZJGACDQF-QMMMGPOBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.33, ALogP 1.9, HBA 8, HBD 1, PSA 109.92, QED 0.63
Compound (SMILES): N#Cc1cccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)c1
InChIKey: RGQMXSYDCRBJOE-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 298.24, ALogP 0.62, HBA 5, HBD 4, PSA 144.64, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: UOGMDHWOZFHJTL-GRLAIOPYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1850.25
Compound (SMILES): CCN(CC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: NNQQODZYTLJQRO-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 601.7, ALogP 4.4, HBA 7, HBD 3, PSA 129.31, QED 0.26
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCn3ccnc3)cc1OC2(C)C
InChIKey: UALDUWDMSJRDJS-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.6, ALogP 5.5, HBA 6, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: HJHWWMCYUBAEMZ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21
InChIKey: CGDXGDWANGGDCE-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 353.42, ALogP 3.2, HBA 6, HBD 0, PSA 77.14, QED 0.84
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4cnc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: XXFJKRQQJHUWCE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(CC4CCCC4)CC3)ccc12
InChIKey: CJIPQRXNMUIQAV-UFHPHHKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.63, ALogP 5.57, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): c1ccc(CCCCc2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: AKDMUBGNSCNSTE-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.44, ALogP 3.81, HBA 6, HBD 0, PSA 55.97, QED 0.5
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: KDCYOEAWXNGQEB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.5, ALogP 3.18, HBA 8, HBD 4, PSA 120.09, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: ZBZOUOQPYWWLAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@H](C)O)[C@H](C)O
InChIKey: SMBTXKYJQKLQTH-SZVNJZAQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as reduction in H2O2 production using pLys4Met H3 peptide as substrate by peroxidase coupled UV-visible spectrophotometric method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2256.68
Compound (SMILES): CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins measured after hyperpolarization to -115 mV for 8s followed by 20ms pulse with holding potential of -20 mV by PatchXpress automated patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CC(=O)N4CCCCC4C3)cc2)[C@@H](N(C)C)C1
InChIKey: DTTUOFDETVFGDY-HVTIQXITSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.63, ALogP 3.86, HBA 4, HBD 0, PSA 30.03, QED 0.67