lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: PVOUPAMSPXMBHC-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.54, ALogP 2.94, HBA 5, HBD 3, PSA 117.09, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cn1
InChIKey: PAKQTWXBGSSCPQ-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 = 21.27 nM (pChEMBL 7.670000076293945)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccccc3)CC2)nc1
InChIKey: VCNSLPOQKMCPOO-HCGLCNNCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 5.09, HBA 4, HBD 2, PSA 81.05, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(Cl)c1
InChIKey: OMVHKIWXIWOKJR-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 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.88, ALogP 5.76, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: GHVAAKNVBHGPAS-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 482.67, ALogP 4.51, HBA 7, HBD 1, PSA 59.09, QED 0.53
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RJBNFBRANJUKBQ-URJOCYJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): COc1ccc(OC(=O)CSc2nnc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: YNMGPKIGVXAMIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.37, ALogP 2.85, HBA 9, HBD 2, PSA 114.91, QED 0.29
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCO)c2ccccc12
InChIKey: ICCBFBOJAMDVGY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.99, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): Oc1ccc(-c2cc3ccccc3s2)cc1
InChIKey: BTHAMNJTBJFIQX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 42) (unknown origin) after 3 hrs by NaI well counting method
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 226.3, ALogP 4.27, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3cncnc3)cc2)c2nccnc2n(O)c1=O
InChIKey: ZAZPLHUCKQEPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.36, ALogP 2.02, HBA 10, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2=O
InChIKey: TUALDOHFKJXKNG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.15, HBA 4, HBD 1, PSA 72.63, QED 0.77
Compound (SMILES): CN1CCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-WWNPGLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-NRFANRHFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1OC
InChIKey: QTUJYPVWVKRRMB-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.22, ALogP 2.9, HBA 6, HBD 2, PSA 102.02, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c12
InChIKey: XIXDTTOZJFTQAB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.57, ALogP 6.06, HBA 8, HBD 2, PSA 106.68, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(C)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: STZZWMJHBWEHHQ-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CN(C(=O)c3cc(C(C)C)c(O)cc3O)C4)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEFREQREOBNQCO-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 883.47, ALogP 7.25, HBA 13, HBD 5, PSA 189.56, QED 0.08
Compound (SMILES): CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: SFFQDJXAJFFFOH-QSJQWNKCSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1506.94
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cccs3)nc12
InChIKey: USNKOSVFZIVLHG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.48, ALogP 4.07, HBA 8, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(O)c3)c2c1
InChIKey: FTGZVBPWZXMQTO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of MX-induced cytotoxicity at 1 uM incubated for 72 hrs by MTT assay
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.35, ALogP 5.67, HBA 6, HBD 2, PSA 101.18, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12.Cl
InChIKey: OOPFZUWZGJKJKA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 306.32, ALogP 0.98, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3F)cc1C(C)=O)C2=O.[Br-]
InChIKey: DMQXLFGOMHWVNS-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.49, ALogP 4.36, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccs1
InChIKey: SRAWFZIQRKSPBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.2, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cccc(O)c3)cc1)CC2)C1CC1
InChIKey: PHEYUQCJRZQNEM-SKCDSABHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.5, ALogP 6.09, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)ccc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: TWEUXWSSJOPCON-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 667.19, ALogP 6.01, HBA 10, HBD 5, PSA 171.64, QED 0.12
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-ZDUSSCGKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cccc(Cl)c3)cc2c1
InChIKey: KDGMDAKBNWXSMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 299.76, ALogP 4.51, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DQFBCPJYUUEXAD-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.57, ALogP 5.39, HBA 7, HBD 3, PSA 108.69, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YQBBQYRBUJRWAM-BWGUADLZSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of recombinant RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 331.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1340.32
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c2c1c(=O)oc1ccccc12
InChIKey: YYHWWPGUGBLOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1960.4 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of mGlu1R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: VZUSSQMIRYIEKX-UMBAGBCYSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 365.52, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccccc2F)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ITPZOWJIQRIMRZ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 391.49, ALogP 2.18, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4)CC3)s2)cc1
InChIKey: JNJZUQNREVHUNF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.67, ALogP 4.91, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)[C@@H](C)O)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: GMFGIAAVYFVKEH-ABAIWWIYSA-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 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.99, ALogP 2.61, HBA 8, HBD 4, PSA 147.3, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OAKSTNPCHNFJFI-IPFQDVGCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of full length FXR (unknown origin) expressed in HEK293 cells co-expressing pSG5RXR/pGL4.74/ pGL4.23(IR1)X3 after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 538.72, ALogP 3.33, HBA 7, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ZOWNEYCAJDYRTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.66, ALogP 4.57, HBA 9, HBD 1, PSA 99.25, QED 0.21
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccccc3F)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: WQNNWHBGYBMKCZ-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.62, ALogP 4.45, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: FFBVONWPZBISIM-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.58, ALogP 4.11, HBA 6, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CCN(CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)C(=O)N[C@H](C(N)=O)[C@H](C)O)C(C)C
InChIKey: XUMQYABMCBCBQF-RWCCSHLZSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to N-terminal GST-tagged CDYL (1 to 78 residues) (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by fluorescence polarization assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 792.03, ALogP 2.26, HBA 8, HBD 7, PSA 212.06, QED 0.08
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: VEKYOUZLIUEJTC-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 0.31, HBA 6, HBD 2, PSA 106.98, QED 0.6
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(C)c4cc23)cc1
InChIKey: HNDIGTHNGRPZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 502.55, ALogP 4.65, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1
InChIKey: ZJOWQMMGXYFDHJ-CJFMBICVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 542.66, ALogP 3.15, HBA 6, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCCCCCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: KAERXSYXPLNYFJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 513.55, ALogP 2.76, HBA 10, HBD 3, PSA 146.06, QED 0.18
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: CNAQOPITLAIDTC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 64.77 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.53, ALogP 2.37, HBA 7, HBD 2, PSA 121.52, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta 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): O=C(CC(c1ccccc1)c1ccccc1)Cn1ccnc1
InChIKey: SRAWFXXOZVYZRX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Inhibition of HO-2 (unknown origin)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): O=C(CO)NC[C@H]1CCN(Cc2csc(-c3ccccc3)n2)C1
InChIKey: NHESEAWKSLDBRA-CYBMUJFWSA-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 = 4918 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.44, ALogP 1.74, HBA 5, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccco3)cc21
InChIKey: WBLNVSHMXXYLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
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: 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.67, ALogP 4.01, HBA 7, HBD 2, PSA 94.22, QED 0.33
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.95, ALogP 4.32, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(Cl)c5)nc4n3)nc12
InChIKey: TVBFRSNLJBBUDO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 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 non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: 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 = 1.7 nM (pChEMBL 8.770000457763672)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (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 = 1898 nM (pChEMBL 5.71999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc21
InChIKey: YSRYWRNPXVNBCU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.57, ALogP 3.86, HBA 6, HBD 2, PSA 90.98, QED 0.4
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: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1215.43
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), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of recombinant rat 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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): C#CCN(CCCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: IINIZNVIMKADKZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.51, ALogP 2.2, HBA 6, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCc3ccccc3)cc2)cc1
InChIKey: PBKZJLTUSAXOPY-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 hydrase assay
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
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: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.57, ALogP 4.6, HBA 4, HBD 3, PSA 103.25, QED 0.4
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), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 37.78 nM (pChEMBL 7.420000076293945)
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc(=O)c3ccccc3[nH]2)CC1
InChIKey: UYIBJXVYMYAZGV-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 0.9, HBA 4, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): Nc1oncc1-c1ccccc1
InChIKey: HFTKSZSXETZARM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 626.19, ALogP 4.57, HBA 12, HBD 3, PSA 139.19, QED 0.23
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1001.2
Compound (SMILES): Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ORTRBMKXQWFMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 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 = 36 nM (pChEMBL 7.440000057220459)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 405.59, ALogP 2.38, HBA 5, HBD 2, PSA 43.43, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)n1
InChIKey: SXLHBXZCPKJTRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 106.84 nM (pChEMBL 6.96999979019165)
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: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.52, ALogP 4.01, HBA 6, HBD 2, PSA 78.35, QED 0.69
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: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
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 epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 456.67, ALogP 6.93, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccc(F)cc5)nc4n3)nc12
InChIKey: STHVTZBYGXURQK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 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): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIKey: RNIXLPSZNHWTPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.8, ALogP 2.82, HBA 6, HBD 1, PSA 107.94, QED 0.64
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(B(O)O)c(C=O)c2)nn1C
InChIKey: RMIRRIJMEIKMFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 617.47
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 using DDCoA as substrate in presence of NADH by fluorimetric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): CCCCOCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIKey: GTJJXFWARULNTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc21
InChIKey: GOIKEVPULLYJGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.2
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: NDHAQFJMKSZKCG-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 345.38, ALogP 1.28, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: ZQHLHLOXNNOIQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): Nc1oncc1-n1cc(F)cn1
InChIKey: YCBKZPFCIBXKIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 168.13, ALogP 0.58, HBA 5, HBD 1, PSA 69.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)ccn1.[Na+]
InChIKey: JYSDRTUXWPNIMX-DSFUUQOESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.54, ALogP 6.04, HBA 4, HBD 1, PSA 68.65, QED 0.48