lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: DYQCALXAUPNZMM-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.36, ALogP 3.34, HBA 7, HBD 2, PSA 111.72, QED 0.62
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PLUSMKBFRWKXFD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCn1c(=O)n(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc21
InChIKey: MZRKHUUDDHJVHS-KBPBESRZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 328.42, ALogP 2.01, HBA 5, HBD 1, PSA 59.27, QED 0.92
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)O)c(OCc3ccccc3)n2)cc(C)c1Cl
InChIKey: AQHLKTAXSUKFMQ-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.83, ALogP 5.42, HBA 4, HBD 1, PSA 68.65, QED 0.61
Compound (SMILES): C#CCN(CCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: KGDQUCQGDCWHAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.55, ALogP 2.38, HBA 11, HBD 2, PSA 161.61, QED 0.17
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: HBCVRVWVCJKFKN-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 659.68, ALogP 6.11, HBA 10, HBD 0, PSA 102.29, QED 0.09
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CCCC(=O)O)cc1
InChIKey: CJCRLXKNLWNPRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 257.33, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: WTCHIIHPKHSHRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 404.47, ALogP 3.45, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-DKXQDJALSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@@]3(O)[C@H]1C5
InChIKey: TXGDTWJQXOTSSV-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): NCC1=C(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CCCC1
InChIKey: HCZHUJUTBCLSTK-FTJBHMTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 416.61, ALogP 4.3, HBA 4, HBD 2, PSA 54.18, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCSC(=S)N3CCCCC3)ccc12
InChIKey: ZOCBBCHDTYVHNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.56, ALogP 4.76, HBA 5, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): CN1C(C(=O)N/N=C/c2ccccc2O)=C(O)c2ccccc2S1(=O)=O
InChIKey: ACPCDWRTBSQDJV-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.39, ALogP 1.4, HBA 6, HBD 3, PSA 119.3, QED 0.55
Compound (SMILES): CCSc1c(C(=O)NCCO)cnc2ccc(OCc3ccccc3)cc12
InChIKey: JWUKGSSDSKHMHA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.65, HBA 5, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1
InChIKey: DMCFXJFPALOEIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.52, ALogP -0.37, HBA 7, HBD 5, PSA 150.98, QED 0.28
Compound (SMILES): Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DOUZUUJXQJZDQH-DARPEHSRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 747.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-QGZVFWFLSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): Nc1nc(NCCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: JYTHVDBRJGGODY-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.37, ALogP 3.18, HBA 8, HBD 2, PSA 103, QED 0.58
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: KHJNCYCXAKBENU-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.67, ALogP 4.76, HBA 9, HBD 4, PSA 154.86, QED 0.21
Compound (SMILES): C#Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)c1
InChIKey: AEGQTTCICHMYAC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 22.15 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.51, ALogP 4.32, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZRDARTYKDDLPDI-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 5.35, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3cccs3)c(=O)oc12
InChIKey: RPVJSBOBODJWGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 402.48, ALogP 5.03, HBA 5, HBD 1, PSA 62.55, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)cc1
InChIKey: JOBSWTWSOLMKSR-GZTJUZNOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: WXCKEBVXHYBOCL-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.39, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): Cl.NCCCCNCCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)NO)C3=O
InChIKey: AZXVVJIOYLECRG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 594.71, ALogP 2.19, HBA 9, HBD 5, PSA 174.17, QED 0.07
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIKey: YFYNWXCRDHBCSY-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.71, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccccc3)c2c1
InChIKey: ZFBOKNPZRRHAGS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.36, ALogP 5.97, HBA 5, HBD 1, PSA 80.95, QED 0.33
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: QEVMEDXXEZKAFO-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.72
Compound (SMILES): CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZGYVOPDRAPLRAG-PABOLRIOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.66, ALogP 6.04, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-KRWDZBQOSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)c1c(O)ccn2ccnc12
InChIKey: HBHNSMCYSQLEOL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.2, ALogP -0.15, HBA 5, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MRUQYXTWPXNCJI-CCSLCPDTSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pro396 residues) using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 965.16, ALogP 0.26, HBA 11, HBD 8, PSA 298.18, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human SEM cells using Suc-LLVY aminoluciferin as substrate after 2 hrs by proteasome-Glo assay
Measurement: IC50 = 394.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): Cc1cccnc1NC(=O)C(C)(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: AHXZQUBSHBOYQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.43, ALogP 5.46, HBA 4, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CCNCC2)C1
InChIKey: DYGLZLAFSPMBLS-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 5.07, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): Oc1c(Cl)cccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: ZGCYXBMXCQRSEU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN(C)C)nc3C)n2)c(OC)c1
InChIKey: SDOPLVMVOKIZQS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 431.59, ALogP 4.32, HBA 9, HBD 1, PSA 72.4, QED 0.5
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCN(C3CC3)CC1)[C@H]1CCCc3cccnc31)C2
InChIKey: LFAGRDZGDMHKES-IAPPQJPRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.68, ALogP 3.65, HBA 5, HBD 1, PSA 34.64, QED 0.65
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)c2ncnn12
InChIKey: UEOAMHFENHDZAR-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): CNC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O
InChIKey: IYXYXQDRVMICOH-GSLIJJQTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NAD+ by surface plasmon resonance assay
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 574.75, ALogP 3.46, HBA 5, HBD 2, PSA 98.82, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)n1
InChIKey: DYMJWJDJSBQQRF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 97.74 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.48, ALogP 5.64, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): COc1cc2ncc(-c3ccc4[nH]ncc4c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: WGJGVTJTCKJSCU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: IJOSYADMFNZQEX-UGKGYDQZSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.47, ALogP 2.91, HBA 3, HBD 3, PSA 77.23, QED 0.57
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: VZUSSQMIRYIEKX-GXBCDIMNSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.52, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): O=C(O)c1ccc(-c2csc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: PBQFDJQMLXIHKW-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.44, ALogP 3.91, HBA 6, HBD 2, PSA 97.75, QED 0.66
Compound (SMILES): CCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2F)CC1
InChIKey: PSEDLDJPUVNLMD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.49, ALogP 3.77, HBA 8, HBD 1, PSA 109.6, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZYYOWOHGTDWIPC-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1155.37
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
InChIKey: QKPYTKNEFFAFOV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.43, ALogP 4.33, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: JLTGPSBJTIVBBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 601.69, ALogP 4.23, HBA 9, HBD 5, PSA 165.65, QED 0.14
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(Cc4ccccc4)cc3)cc21
InChIKey: UUKUJUWSPSBELY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.27
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIKey: WFMRGBKBWNOUHS-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.46, ALogP 1.63, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SZNDQCEHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): Cc1oc2c(c1C(=O)OCCc1cn(CCCO)nn1)C(=O)c1ncccc1C2=O
InChIKey: RVJJKSZQKZUOGY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 410.39, ALogP 1.13, HBA 10, HBD 1, PSA 137.41, QED 0.44
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1
InChIKey: DERULDCTYFJVDG-MAUFCEJDSA-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.62, ALogP 4.79, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIKey: XUCNQRWIELTSLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.83, ALogP 2.23, HBA 7, HBD 1, PSA 83.48, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-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 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3Cl)cc21
InChIKey: MIHFZZGBSUWEDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1ccccc1F
InChIKey: AQUAJYBKQCDFRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 486.89, ALogP 2.58, HBA 8, HBD 2, PSA 118.57, QED 0.47
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1
InChIKey: MPWIGZHHNCNVOO-KBMIEXCESA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.66, ALogP 3.16, HBA 7, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)oc2c1C(=O)c1cccnc1C2=O
InChIKey: DOQJAKRLELECTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 285.26, ALogP 1.94, HBA 6, HBD 0, PSA 86.47, QED 0.67
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WGQMMWFPSAVNAJ-YQTLIQRNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 3698.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: UDBIJPQSZFDBEE-YBIRDAGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1343.55
Compound (SMILES): Cc1cc(Cl)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: IKCVBZAEUMBBHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 5, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki <= 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 455.5, ALogP 5.45, HBA 8, HBD 0, PSA 95.97, QED 0.24
Compound (SMILES): CCC(=O)Nc1ccc(-c2c[nH]c3ncnc(N[C@H](C)c4ccccc4)c23)cc1
InChIKey: QXYRWLSCMUYVCX-OAHLLOKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4-DBD fused human RORgamma LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.47, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1
InChIKey: DHJIPDRETQSSMG-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 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.69, ALogP 5.16, HBA 7, HBD 2, PSA 75.08, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)NC(=S)N3)CCCC2
InChIKey: YEFWMAZIZIXJFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.87, ALogP 3.59, HBA 3, HBD 3, PSA 62.97, QED 0.69
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)c12
InChIKey: JGISZYJIPFCGCZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 28.32 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.44, ALogP 4.9, HBA 3, HBD 4, PSA 78.76, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(-n2nc3c(c2-c2ccccc2)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: AXOSMXOIVKSHDO-FMFFXOCNSA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 592.75, ALogP 6.28, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1C
InChIKey: IXIHCRICOXHXQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCOC3)cc2c1
InChIKey: RHDLPTDJRWGZLN-JZWVFAODSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.52, ALogP 2.22, HBA 4, HBD 4, PSA 95.25, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCC(F)(F)F)cs2)cc1
InChIKey: YJMHFNASAXNXNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.52, ALogP 4.73, HBA 6, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O
InChIKey: MXQRCRVOWUCIGF-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 549.65, ALogP 5.36, HBA 8, HBD 1, PSA 96.22, QED 0.22
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: FFQGBOBZPKTTTD-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1167.38
Compound (SMILES): Fc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: XERZUNGKKPNRIS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCCc1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: YIQRLQSFKQBQNL-HNNXBMFYSA-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.44, ALogP 4.09, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
InChIKey: WEHYNQFWCGHDQS-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCCc2ccccc21
InChIKey: NRVGKWTZXKODBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 339.34, ALogP 4.82, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: MBUHKVSRJXPNCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.77, ALogP 4.15, HBA 5, HBD 1, PSA 63.84, QED 0.72
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YWLDQSMTDJWJCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.25, ALogP 0, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccccc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: ZDAXBAYEFMZCAU-WGOQTCKBSA-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 502.63, ALogP 4.31, HBA 6, HBD 2, PSA 91.62, QED 0.25
Compound (SMILES): CCCCCc1cn2ncnc2c(C(=O)NCC(=O)O)c1O.Cl
InChIKey: PSVDMBKOQUNXLV-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 306.32, ALogP 0.98, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])c(Cl)cc2oc1=O
InChIKey: USZYPTIAKJKXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.62, ALogP 2.56, HBA 5, HBD 0, PSA 90.42, QED 0.36
Compound (SMILES): Nc1cnnn1-c1ccccc1
InChIKey: YDXSWXCCLCCENV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 0.85, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(F)ccc43)nc2N1c1ccn(C)n1
InChIKey: PBCQZHURJOYTKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.44, ALogP 3.19, HBA 7, HBD 0, PSA 72.08, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: XYXXAWXVRBTRBD-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 91850 nM (pChEMBL 4.039999961853027)
Descriptors: MW 367.45, ALogP 2.42, HBA 5, HBD 2, PSA 74.16, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-RBGJJZJSSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: KINIHRBFPICAII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(CN(C)C)o3)nc2cc1OCCCN1CCCC1
InChIKey: AGMBZYXMUUZYQG-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.71, ALogP 4.94, HBA 8, HBD 1, PSA 66.24, QED 0.36
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C)n1C
InChIKey: YYIDVDRESUYFKM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.6, ALogP 4.71, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(Cl)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: IFEAOQLGRZDCAT-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 619.16, ALogP 4.11, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-GOSISDBHSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc1O
InChIKey: CNVNZCJQODKKIF-CEMXSPGASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.54, ALogP 4.95, HBA 7, HBD 4, PSA 116.45, QED 0.42
Compound (SMILES): O=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(Cl)c1)c2Br
InChIKey: DXJVGIAJQSXAAS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 407.64, ALogP 3.85, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cncnc3)ccc2F)COCC(N)=N1
InChIKey: YFTVSHJEIOBWOX-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.34, ALogP 1.47, HBA 6, HBD 2, PSA 102.49, QED 0.89
Compound (SMILES): CC(C)Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: TUTVKAOMRMMGTD-LICLKQGHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 19.36 nM (pChEMBL 7.710000038146973)
Descriptors: MW 413.51, ALogP 3.95, HBA 6, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ISEYHNAOGCNNLK-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 516.69, ALogP 4.96, HBA 9, HBD 1, PSA 99.25, QED 0.18
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C
InChIKey: WQNUAPOSCOLKRZ-WMQBTLKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 498.71, ALogP 6.65, HBA 3, HBD 1, PSA 46.53, QED 0.46