lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)ccc(Cl)c3Cl)SC2=S)CC1
InChIKey: GTHJLNHVDYJCCB-JYRVWZFOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila CphA using fluorogenic cephalosporin as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.84, ALogP 3.13, HBA 6, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: LIUSADRVCKXVIA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.49, ALogP -0.08, HBA 10, HBD 1, PSA 131.84, QED 0.61
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)c1
InChIKey: MKEGPZIMUWZUKO-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VMMDKHRJZZWPCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.42, ALogP 3.68, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)c1C#N
InChIKey: MRAHKNXHGSOFEN-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.89, ALogP 2.88, HBA 9, HBD 3, PSA 151.19, QED 0.42
Compound (SMILES): CCCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FJRJLQWNWPJFCU-VYYPKGNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 502, ALogP 2.61, HBA 10, HBD 3, PSA 122.39, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: JLPBXDBUHXLBON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 517.61, ALogP 5.32, HBA 7, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3)cc(OCC)c1
InChIKey: BWXSCKRJCSFYMF-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 533.65, ALogP 4.01, HBA 10, HBD 3, PSA 118.59, QED 0.15
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-ZPAWJIGKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: FLLJXWXMLLAKKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by HRE dual-luciferase reporter gene assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.54, ALogP 5.59, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): NCc1ccnc(Cl)c1
InChIKey: GGHCWJWUOSNCSK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Mus musculus
UniProt: P58022
Assay: Inhibition of full length recombinant mouse LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes in presence of BSA by Amplex red dye based fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 142.59, ALogP 1.19, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CC6CCC5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CXQNHVMLQKJWTA-YTUIEBAKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.97, ALogP 2.21, HBA 10, HBD 3, PSA 123.14, QED 0.48
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1c[nH]cn1)C3
InChIKey: LTAXPWDTMINWRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.36, ALogP 3.32, HBA 3, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1
InChIKey: FBZZFRZOFAPOOA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 4.79, HBA 6, HBD 1, PSA 64.6, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1
InChIKey: SIQBGLKNXKNKTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.22, ALogP 2.63, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: CTKAREQKSAVKGM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 35.79 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.58, ALogP 5.34, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
InChIKey: QNLAEALKIXGECE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 458.58, ALogP 2.24, HBA 6, HBD 2, PSA 100.04, QED 0.16
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIKey: RVCKMZIQUFKZFD-GOSISDBHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of full-length recombinant human His-tagged BLK expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.97, ALogP 4.05, HBA 8, HBD 1, PSA 112.05, QED 0.41
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: QAEUAJQTMDSELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7b receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.42, ALogP 3.76, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1
InChIKey: ZNMIQISEBPJMOW-UHFFFAOYSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 593.58, ALogP 6.43, HBA 7, HBD 1, PSA 93.53, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: MHTGGYVXYJYFRJ-XXBNENTESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3cccc(O)c3)c12
InChIKey: NSJGIUMXLVXGPU-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 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 235.25, ALogP 2.81, HBA 3, HBD 2, PSA 72.7, QED 0.68
Compound (SMILES): CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: AXMKQFHQYPQAND-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.5, ALogP 2.49, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: HEQUCPJVTDYAJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 429.38, ALogP 6.53, HBA 5, HBD 1, PSA 42.74, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: TXEBNKKOLVBTFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.39, ALogP 6.8, HBA 6, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F
InChIKey: ABBOJTGMRPEPDS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccccc3c2=O)c1
InChIKey: PXBJMZQLELJETO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.39, ALogP 1.32, HBA 6, HBD 2, PSA 95.05, QED 0.55
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: SXVSUPYHNNTUMY-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 538.53, ALogP 5.18, HBA 7, HBD 3, PSA 135.5, QED 0.32
Compound (SMILES): OCc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1Cl
InChIKey: HGMLOQOHAYKVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of serotonin 5-HT2 receptor (unknown origin)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.86, ALogP 3.03, HBA 4, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: AVWUGHMJDIEZKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 632.75, ALogP 6.07, HBA 9, HBD 1, PSA 108.7, QED 0.13
Compound (SMILES): C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIKey: WPLZOHYVBARFAX-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of NaV1.7 channel in rat DRG neurons assessed as reduction of TTX-sensitive sodium current by whole cell patch clamp assay
Measurement: IC50 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.54, ALogP 2.5, HBA 9, HBD 2, PSA 119.12, QED 0.47
Compound (SMILES): CC(C)CN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WDVUKPMRFMWTDG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.07, QED 0.72
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(O)c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: SHZJITZSGHNGAS-USJNNXEMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to myc-tagged Plk2 (unknown origin) PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 989.05, ALogP 2.62, HBA 13, HBD 9, PSA 314.07, QED 0.04
Compound (SMILES): O=C(OCC(COC(=O)c1cc(O)c(O)c(Br)c1)OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: DZBWFJZVSDEDHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 737.1, ALogP 4.45, HBA 12, HBD 6, PSA 200.28, QED 0.11
Compound (SMILES): Cc1cccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: SJODWDYPTIHSMK-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: WAOAEARZVBWLAL-MNOVXSKESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: XSVNPOMPSPGRRX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: KLYIVVNLQIHWNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via a 3-fold serial dilution from 2.5 mM to 42 nM. Compounds were then diluted 6:100 in assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM EDTA, 0.01% Triton X-100, 1 mM DTT) to yield 3× working solutions. Six microliters (μL) of the working solution was then transferred to white, low-volume assay plates (Costar #3673). A 1.5× assay mixture containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and the Alexa-647-conjugated probe molecule was also prepared. Twelve μL of this solution were added to the assay plate to reach a final volume of 18 μL. The final concentration of 1× assay buffer contains 2% DMSO, 50 μM−0.85 nM compound, 8 nM bromodomain, 1 nM antibody and 100 or 30 nM probe (for BDI or BDII, respectively). After a one-hour incubation at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).TR-FRET data were normalized to the means of 24 no-compound controls (high) and 8 controls containing 1 μM un-labeled probe (low). Percent inhibition was plotted as a function of compound concentration and the data were fit with the 4 parameter logistic equation to obtain IC50s Inhibition constants (Ki) were calculated from the IC50s, probe Kd and probe concentration. Typical Z′ values were between 0.65 and 0.75. The minimum significant ratio was determined to evaluate assay reproducibility (Eastwood et al., (2006) J Biomol Screen, 11: 253-261).
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 317.39, ALogP 5.3, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: TYGBLKRCTVCWHX-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.7, HBA 6, HBD 0, PSA 85.27, QED 0.39
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: YKAUGUHUXAGYDB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G11OR, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC -BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC -Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA) or a BioTek Cytation 3 (BioTek, Winooski, Vt., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK).
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3ccnc(C#N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: PCISUPGLSWCBQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.93, ALogP 4.79, HBA 5, HBD 2, PSA 115.71, QED 0.45
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: YKIZAAUDBGILES-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.38, ALogP 4.72, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccnc1
InChIKey: QFDXEBQTCRYVFW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1
InChIKey: FPVOUNLVCWCJTP-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 722.74, ALogP 9.48, HBA 6, HBD 2, PSA 83.98, QED 0.11
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(F)c1F
InChIKey: WKHLWZPQSJPGFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1ccccc1-n1c([C@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: UNQJONSYDKYAPZ-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.43, ALogP 2.93, HBA 4, HBD 2, PSA 82, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: ZHZOHMNWBVRIJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 192.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.67, ALogP 5.07, HBA 8, HBD 3, PSA 109, QED 0.26
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(C(F)(F)F)cccc32)c1
InChIKey: ANXYCLJRYJHMTA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
InChIKey: LQJAALUQLCRUMG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 2.68, HBA 7, HBD 4, PSA 131.04, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-MSOLQXFVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: OOXAVDPIQSUYJW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.53, ALogP 4.11, HBA 6, HBD 1, PSA 105.25, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(Oc2cc3cc(-c4ccc(C(F)(F)F)cn4)[nH]c3cc2C2CCC(=O)N2C)cc1
InChIKey: KREWZPNDWZMRLX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.51, ALogP 6.51, HBA 5, HBD 1, PSA 84.52, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VFNSXXVAZKMPQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 434.49, ALogP 3.92, HBA 6, HBD 1, PSA 82.86, QED 0.31
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): Clc1c[nH]c2ncc(-c3cncc(N4CCOCC4)n3)cc12
InChIKey: WBMJTUVVLLAXBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 315.76, ALogP 2.51, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O
InChIKey: ZZSJOLDICPVVAV-YBFXNURJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ITABQQJKHWJXOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 121.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: TWQGMNIBXVNISJ-XUIWWLCJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): C[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: OABPNHDJHMUHTK-HVEDROQYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Wistar rat plasma ACE
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.59, ALogP 1.6, HBA 6, HBD 5, PSA 162.06, QED 0.22
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIKey: NUXWUXXXTZFTHA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QPTXADSTUWWDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.46, ALogP 2.11, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVFFDIYMVOLTBL-NYKRYVCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.86, ALogP 3.34, HBA 6, HBD 6, PSA 178.36, QED 0.15
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CC(O)COc1ccc(Cl)cc1
InChIKey: NZAKNENBMNKYOA-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Competitive inhibition of AEP (unknown origin) using varying levels of Z-AAN-AMC substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.83, ALogP 0.81, HBA 8, HBD 3, PSA 102.14, QED 0.57
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1
InChIKey: SUQPHIUGBSAEAH-YLJYHZDGSA-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 reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 404.51, ALogP 3.93, HBA 5, HBD 0, PSA 69.46, QED 0.77
Compound (SMILES): FC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: MWXQDEWVXWWKFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cells assessed as cellular impedance measured for 20 mins with 15 sec time interval followed by 40 mins with 5 mins time interval and subsequently measured with 15 mins time interval in presence of endogenous glutamate levels by RTCA
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.88, ALogP 5.58, HBA 5, HBD 0, PSA 48.65, QED 0.51
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: FOFPAMIXQUGXDZ-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.51, HBA 3, HBD 1, PSA 69.97, QED 0.81
Compound (SMILES): C[n+]1c2ccccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21.F[B-](F)(F)F
InChIKey: YORKUFKQURBMSZ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal kinetic plot analysis
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.57, ALogP 6.79, HBA 1, HBD 1, PSA 24.11, QED 0.28
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-PKTZIBPZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(C(N)=O)c2)C3)cc1
InChIKey: VUUPLKWLEBEACC-DHIUTWEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.54, ALogP 4.99, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@H]2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-GFCCVEGCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FFQYFZDMTKFPDM-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCCC21.[I-]
InChIKey: KOLCADRWYFMZFP-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: UQCGNXYOUQLLPG-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 followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.37
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCCN1CC2
InChIKey: ZNGIYFCATPLRNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: GIQNDKZFMBWVIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.45, ALogP 3.13, HBA 8, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccccc2)CC(C)C)cc1
InChIKey: LOYIXSPTTWITNQ-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 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 410.44
Compound (SMILES): COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: DDXAAHDVGNFNMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.32, ALogP 1.92, HBA 7, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@]2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-ACJLOTCBSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at CCR10 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: YIBRRLAMNLXGFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.93, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MREZOHBMPINXNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4ccc(=O)oc4c3)ccc2c1
InChIKey: QDTHXIATRDGOIR-INIZCTEOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C=O)cnn3c2)CC1
InChIKey: ZYJQELHTQSMKFH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RBFWIGCXCSBGDT-AJKMGBEJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 449.9, ALogP 0.81, HBA 11, HBD 3, PSA 132.37, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1
InChIKey: DKGZXXQSVKWPRW-NSHDSACASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.81, ALogP 2.81, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: IKYMQUGAALTSMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 505.36, ALogP 5.26, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-NSHDSACASA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of ARID/PHD1 domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli using H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins in presence of 0.01 mM alpha-KG by FDH coupled assat
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: YFGWOIUCXMGHFJ-MYVNYAGQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1032.22
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
InChIKey: QCXSPIQLVJHNHV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.56, ALogP 2.87, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): COc1cccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)c1.Cl
InChIKey: YJYPPXPIOCZZPT-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cn1c(=O)[nH]c2cc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)ccc21
InChIKey: OGFBLTYSHLJDTR-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 401.42, ALogP 2.75, HBA 5, HBD 2, PSA 95.4, QED 0.51
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: POFVJRKJJBFPII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.66, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NCc2ccc(F)cc2)CC4)cn1
InChIKey: GFKFAJOPXOJYTI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 503.54, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.43