lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCCC1)C(N)=O
InChIKey: WNDKNHLLDDUGBW-PZYJALBSSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 603.79, ALogP 0.12, HBA 6, HBD 6, PSA 179.72, QED 0.11
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: CNAQOPITLAIDTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.38, ALogP 3.24, HBA 4, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C1CCCC1
InChIKey: ZBJWJVGFIIULBV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.17 nM (pChEMBL 7.989999771118164)
Descriptors: MW 430.53, ALogP 2.37, HBA 7, HBD 2, PSA 121.52, QED 0.75
Compound (SMILES): O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ncc([N+](=O)[O-])s1
InChIKey: HVCQOMPSLPQUDW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47196
Assay: Inhibition of Akt in rat C6 cells after 24 hrs by ELISA
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.5, ALogP 3.62, HBA 10, HBD 1, PSA 133.28, QED 0.31
Compound (SMILES): CCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: WURRUHUPKKCLJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 612.77, ALogP 3.87, HBA 9, HBD 0, PSA 91.34, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)Oc2cccc3cccnc23)c(C)cc1Cl
InChIKey: KZDWHAUQSQQNSK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 347.82, ALogP 4.27, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): CCC(CC)c1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1Cl
InChIKey: JOKUXKLMFRDAOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 397.95, ALogP 4.45, HBA 5, HBD 1, PSA 45.98, QED 0.67
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: RGEPFPXWJMVTTF-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.5, ALogP 5.16, HBA 5, HBD 1, PSA 40.52, QED 0.5
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3cncnc3)c2)c2nccnc2n(O)c1=O
InChIKey: OVCDZNHBWMGOOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.36, ALogP 2.02, HBA 10, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Cn1ccnc1
InChIKey: SRAWFXXOZVYZRX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.37, ALogP 3.67, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-FVTOZACASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(Cl)cc1)C(=O)c1ncccc1C2=O
InChIKey: HAFFUFPVKRRJOV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.74, ALogP 3.63, HBA 6, HBD 0, PSA 86.47, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZVFAPRYDMJDFPG-JWIBAXTBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.9, ALogP 2.48, HBA 7, HBD 3, PSA 100.74, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O
InChIKey: CNAHKYGTLNXQEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.5, ALogP 5.09, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-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 by ADP-Glo assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)s1
InChIKey: PDOAPXQLQHUSGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 446.95, ALogP 4, HBA 7, HBD 3, PSA 126.65, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-IQWHUFFXSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1111.32
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 assessed as reduction in GABA uptake using photoirradiated compound
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): COc1ccc(C(=O)CCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: OPADBQMLRQHPSF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.46, ALogP 3.35, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): O=C(CO)NC[C@H]1CCN(Cc2csc(-c3ccccc3)n2)C1
InChIKey: NHESEAWKSLDBRA-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 4049 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.44, ALogP 1.74, HBA 5, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC
InChIKey: MFJZKVWCENDLCM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 556.67, ALogP 5.03, HBA 9, HBD 3, PSA 111.56, QED 0.24
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccco3)cc21
InChIKey: WBLNVSHMXXYLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 288.14
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCC(CN3CCN(C)CC3)C2=O)cc1)c1ccccc1
InChIKey: VPZDWQHUUTZTSQ-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.67, ALogP 4.01, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccccc1
InChIKey: CASZZFSIRPMISF-KOEQRZSOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 447.52, ALogP 3.66, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1O)C(=O)c1ncccc1C2=O
InChIKey: VHWNNLZQEJDHBH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): Cl.Oc1ccc(/C=N/CCNCCn2cnc3ccccc32)c(O)c1
InChIKey: RSRNNYMLNZPTRI-BGDWDFROSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 500 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.38, ALogP 2.16, HBA 6, HBD 3, PSA 82.67, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cncnc3OC)cs2)cc1
InChIKey: KVOFSCNLKDVUBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.51, ALogP 3.19, HBA 7, HBD 1, PSA 98.25, QED 0.63
Compound (SMILES): Cc1snc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: WRQMQOKAOWPCGF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.94, ALogP 5.98, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ZOBKQTZMSDRNLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.62, ALogP 4.03, HBA 10, HBD 3, PSA 112.47, QED 0.28
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: YEOFKDOQMIILQR-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.95, ALogP 4.32, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCC(=O)O)c1.Cl.Cl
InChIKey: WYBMBRJQGRHNEG-GXKRWWSZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.37, ALogP 0.58, HBA 4, HBD 5, PSA 128.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(F)(F)F)nn3C)c12
InChIKey: WAVKDOIQGKYHFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.44, ALogP 5.2, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: WYPTZUAFKHZQFH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.88, ALogP 3.21, HBA 7, HBD 1, PSA 99.58, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XOLKPQSYNSQRIR-HMAHTJNOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 3456.83
Compound (SMILES): COc1ccc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: WMZWFKONEOPPCJ-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 564.84
Compound (SMILES): CCCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC)n2)c2ccccc21
InChIKey: KSXADHBFSSTKRX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.47, ALogP 5.27, HBA 6, HBD 1, PSA 61.2, QED 0.47
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: XXTSPTHLEAELDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.46, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(Cl)c5)nc4n3)nc12
InChIKey: TVBFRSNLJBBUDO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.82, ALogP 3.77, HBA 7, HBD 0, PSA 73.27, QED 0.47
Compound (SMILES): O=C(OCc1ccccc1)N1CCCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: WYTSVWPGCXSZBN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.6, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1cccc(N(C)C)c1
InChIKey: OMLSOCAVLHFVRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.48, ALogP 3.71, HBA 4, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: HGSLLSJZVGUOGE-UWTIGNOOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: SXUDIVLMMIOTEP-IBGZPJMESA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 766.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.12, ALogP 5.19, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NCc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MRXGSXIGPZYETN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: KUVCMYWUDJSYSW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(N)c4ccccc4n3)CC1)C2
InChIKey: LCWJAHTZACCSBC-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.55, ALogP 4.41, HBA 6, HBD 1, PSA 77.68, QED 0.59
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc21
InChIKey: YSRYWRNPXVNBCU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.85, ALogP 4.27, HBA 6, HBD 0, PSA 73.06, QED 0.68
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN(C)C)CC2)c1ccccc1
InChIKey: OSHAGQCZZMYWEP-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.57, ALogP 3.86, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3Cl)cc21
InChIKey: CFGZHSZSHNMRQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.27, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VYYHLEUDNOUVDY-COQAPAFSSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1215.43
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(Cl)c1
InChIKey: WALUOMJMJCMOKM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.9, ALogP 5.17, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): CC[C@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-HHHXNRCGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCCCO)c2ccccc12
InChIKey: GNTFLOUBVBEUAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.77, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): C#CCN(CCCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: IINIZNVIMKADKZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 371.51, ALogP 2.2, HBA 6, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3cc(-c4ccccc4)ccc3[C@@H]12
InChIKey: WYJKOARGQYTLCZ-CLUYDPBTSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.3, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc2ncc(-c3cccc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: PAGIPHDRIBSSTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.88, ALogP 4.24, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)O1
InChIKey: JGUVVOUFHNPTBQ-YMXFCQCGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.64, ALogP 6.68, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCc3ccccc3)cc2)cc1
InChIKey: PBKZJLTUSAXOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 483.59, ALogP 1.84, HBA 6, HBD 4, PSA 130.75, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(C)c(F)c3)CC2)cc1
InChIKey: ZNUHHHBPSKEPJC-SANMLTNESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 500.57, ALogP 4.6, HBA 4, HBD 3, PSA 103.25, QED 0.4
Compound (SMILES): COc1ccc(NC2(c3ccccc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: DBHLEQZRDAIFLE-CLCOLTQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.54, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: FYXNDOATHYRSML-VHEIIQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 559.67, ALogP 1.43, HBA 6, HBD 4, PSA 159.06, QED 0.33
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)cc2n1
InChIKey: YNGDGIGDNVCQGR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 459.46, ALogP 4.51, HBA 5, HBD 3, PSA 110, QED 0.38
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): COC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ISQDCYJPZNRXLS-AQYVVDRMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.51, ALogP 4.35, HBA 7, HBD 1, PSA 96.07, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCC(C)O3)nc2cc1OCCCN1CCCC1
InChIKey: BZJGYMRAKCPWJV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 482.67, ALogP 4.85, HBA 7, HBD 1, PSA 59.09, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc(=O)c3ccccc3[nH]2)CC1
InChIKey: UYIBJXVYMYAZGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.42, ALogP 0.9, HBA 4, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cnc4ccccc4c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: XWWMKFBPGTZJND-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 567.65, ALogP 4.47, HBA 8, HBD 2, PSA 137.04, QED 0.17
Compound (SMILES): Nc1oncc1-c1ccccc1
InChIKey: HFTKSZSXETZARM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(OC)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: YBDAFCSBUAZBDR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.95, ALogP 1.87, HBA 6, HBD 3, PSA 113.6, QED 0.65
Compound (SMILES): COc1cc(-n2cc(CN3C[C@@H](C)N[C@@H](C)C3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GZSOMRIONXRGEX-BGYRXZFFSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.19, ALogP 4.57, HBA 12, HBD 3, PSA 139.19, QED 0.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1
InChIKey: RTDGCYVVERQPLM-VWLOTQADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 470.55, ALogP 4.89, HBA 2, HBD 4, PSA 86.02, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: WJLPZNFDOOUOKW-DLRCZLJRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1001.2
Compound (SMILES): COCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2F)CC1
InChIKey: HDDOXVXNFSJFDS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.49, ALogP 3.01, HBA 9, HBD 1, PSA 118.83, QED 0.61
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)ccc1O
InChIKey: BYYRNPIGDRRGLJ-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to CXCL12 (unknown origin) assessed as changes in tryptophan fluorescence intensity
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.76, ALogP 3.47, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ORTRBMKXQWFMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.81, ALogP 3.55, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: AMPPLOLYNDRLLH-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.59, ALogP 2.38, HBA 5, HBD 2, PSA 43.43, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3Cl)cc1C(N)=O)C2=O.[Br-]
InChIKey: LNHXCMJVQTWDPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 2637.1 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.93, ALogP 3.77, HBA 3, HBD 1, PSA 73.27, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)n1
InChIKey: SXLHBXZCPKJTRT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 37.24 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(O)CC1C2CCCC1CN(Cc1ccc3c(c1)Nc1nccnc1S3)C2
InChIKey: JZNVJUVWROSXIW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.52, ALogP 4.01, HBA 6, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)NO
InChIKey: OJIFXIMEUNDVIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 625.6, ALogP 7.62, HBA 5, HBD 3, PSA 103.26, QED 0.12
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(F)c1
InChIKey: VFMCLPDQIBIJTQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nsnc1O
InChIKey: DWGCYTWMYJCZRX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.24, ALogP 2.51, HBA 5, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): CCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GHPFPMOXWGCSJN-SSKMXYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 456.67, ALogP 6.93, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(C)OC(=O)N(CCc1ccccc1)Cc1ccc(C(=O)NO)cc1
InChIKey: VWQSWQYFIGQEHR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.42, ALogP 3.4, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccc(F)cc5)nc4n3)nc12
InChIKey: STHVTZBYGXURQK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.26, HBA 7, HBD 0, PSA 73.27, QED 0.48
Compound (SMILES): Cc1nc2c(C(=O)NCC(=O)O)c(O)cc(CCc3ccccc3)n2n1.Cl
InChIKey: IYUZEPXASBGSBM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.37, ALogP 1.34, HBA 6, HBD 3, PSA 116.82, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: DGNIQIXSZBANIU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIKey: RNIXLPSZNHWTPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 430.8, ALogP 2.82, HBA 6, HBD 1, PSA 107.94, QED 0.64
Compound (SMILES): c1ccc(-c2cncn2Cc2cc3ccccc3[nH]2)cc1
InChIKey: LBJSTVXBHUOORC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.34, ALogP 4.08, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1
InChIKey: PUPDWYSTSLHVKJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.84, ALogP 4.27, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O
InChIKey: SKGTVOYHLSKZHI-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccccc1O
InChIKey: XVRFKJJGGJBRMI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacterial expression system using KKISGRLSPIMTEQ as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): C#CCNC1CCc2c(SCc3ccccc3)cccc21
InChIKey: TYBAWUCLDQICKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.44, ALogP 4.19, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CCCCOCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIKey: GTJJXFWARULNTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 300.19, ALogP 3.89, HBA 4, HBD 0, PSA 39.94, QED 0.76
Compound (SMILES): COCCN1CCN(c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: GEEZPWHGYMXIJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 526.66, ALogP 2.94, HBA 10, HBD 3, PSA 119.92, QED 0.36
Compound (SMILES): Fc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PHXYNFXNEHTNMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(O)c2ncccc12
InChIKey: QZQSLHOKWGDYGA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.32, ALogP 3.79, HBA 4, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1NC(=O)CNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: TVAIJWVJOCIWQY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 925.46, ALogP 7.87, HBA 15, HBD 6, PSA 230.37, QED 0.05