lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HNMQVPQPDGQYPV-KCOMKIIPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in absence of 10% FBS by pathhunter assay
Measurement: EC50 = 65.49 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1739.13
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1CCO)c1cccnc1
InChIKey: WQOCGQWRFGZVLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.25, ALogP 2.95, HBA 5, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ALMRAXUYNOTNJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.69, ALogP 3.75, HBA 8, HBD 1, PSA 86.82, QED 0.39
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: QPZPCDQETGMDJR-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.54, ALogP 3.95, HBA 7, HBD 1, PSA 76.31, QED 0.65
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1
InChIKey: QLXULUNLCRKWRD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Biochemical activity-MetAP2 using Mn
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.38, ALogP 2.65, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
InChIKey: QOIFCZFQKZPNJR-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.47, ALogP 0.21, HBA 8, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)NCc2ccccc23)nc2c1CCCC2
InChIKey: SPNJDQXXJCQIMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 336.44, ALogP 2.25, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: GQSSXKRUKAMOQS-QFIPXVFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.66, ALogP 3.21, HBA 8, HBD 1, PSA 85.27, QED 0.49
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
InChIKey: MWYSDNPPAIJPJV-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 424.89, ALogP 3.71, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(C(F)(F)F)cccc3[nH]2)n1
InChIKey: JGGBRWHPNILALE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.43, ALogP 3.41, HBA 6, HBD 3, PSA 108.73, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(CCCCC2CCCCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
InChIKey: FOBQQQOJCSLURH-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.78, ALogP 6.57, HBA 4, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QFPZKBZNFARHAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.57, ALogP 3.46, HBA 7, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: WICLAAAUGCVLKH-UUWLLAPKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 expressed in expressed in Pichia pastoris X-33 cells using KHLY-pNA as susbtrate measured every 15 secs for 10 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1633.84
Compound (SMILES): Cn1ncc2cc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)ccc21
InChIKey: JAJHEVWMLAWFHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.83, ALogP 3.76, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JDRBWHJXQOIQSD-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 489.62, ALogP 3.42, HBA 7, HBD 1, PSA 103.07, QED 0.59
Compound (SMILES): CN(C)[C@H](CNC(=O)NCCc1ccsc1)Cc1ccc2ccccc2c1
InChIKey: SZHNIIDRYCZLRJ-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 52.41 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.55, ALogP 3.92, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: PERZYJOADGZMCX-AHTHUQNJSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 2571 nM (pChEMBL 5.590000152587891)
Descriptors: MW 775.05, ALogP 5.64, HBA 7, HBD 4, PSA 152.94, QED 0.13
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIKey: GITLQHOREQGICG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.51, ALogP 5.02, HBA 5, HBD 2, PSA 77.41, QED 0.43
Compound (SMILES): Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1
InChIKey: FOLVWTRUBGSTBX-YNEHKIRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.52, ALogP 0.74, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: QCQRKNICGQEBMH-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.71, ALogP 1.52, HBA 8, HBD 2, PSA 143.71, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2ccccc2)s1
InChIKey: FXFUXZVNPRJEHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.69, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2COCC[C@@H]2F)cn1
InChIKey: UEILGMSMKNVYMP-CABCVRRESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.39, ALogP 2.87, HBA 6, HBD 2, PSA 94.6, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2cccc3ccccc23)nn1)C(=O)NO
InChIKey: AARBAVOFBGGQFJ-DEOSSOPVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human ES-2 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 530.59, ALogP 3.5, HBA 8, HBD 4, PSA 147.47, QED 0.14
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccccc4)C3)cc2oc1=O.Cl
InChIKey: GHBXHJUNRCOQBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: LETMYYZWCFHZLY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human 6His-tagged ALDH1A1 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 270.33, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cc1nc(N)ncc1COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: XIPMHTAPEVZGAX-FMQZQXMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.34, ALogP 4.14, HBA 8, HBD 2, PSA 111.22, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCZBXBPPQPLALA-ZXXUFNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3989.54
Compound (SMILES): NCc1nc(S(=O)(=O)c2ccc3ccccc3c2)cs1
InChIKey: STRQSWGMSWZNAP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): Cc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIKey: CCLGMJKFPGODPK-UYTHLZOGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a preincubated for 15 mins followed by Boc-Glu (OBzl) -Ala-Arg-AMC and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 640.19, ALogP 5.67, HBA 5, HBD 6, PSA 161.55, QED 0.12
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2C[C@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
InChIKey: PVTQXWOCZXCWFB-XYGUIBQMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 486.49, ALogP 4.74, HBA 5, HBD 2, PSA 91.34, QED 0.54
Compound (SMILES): Cc1c(N2CCN(Cc3cccnc3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: KOWRWCHZYRZGEL-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 614.62, ALogP 4.08, HBA 8, HBD 1, PSA 89.39, QED 0.24
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3[C@@H](O)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: DTQVWPQYWBXTEI-QUJKESNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.51, ALogP -0.69, HBA 8, HBD 4, PSA 149.17, QED 0.24
Compound (SMILES): CCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KVTPEDLFINNQQC-OEJSBOTNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.49, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIKey: JGKCBXMHIQSQHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 472.55, ALogP 3.19, HBA 9, HBD 1, PSA 102.99, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C#N)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZHTWIMKGCCBYIL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 479.59, ALogP 1.55, HBA 8, HBD 3, PSA 147.95, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WWMJVKFRPJYFHG-HECHYDASSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2837.46
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: FFKFALBMOHBIRO-KZUVIYQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.62, ALogP 2.82, HBA 4, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1
InChIKey: AMEBLKGLMUAGQT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.33, ALogP 5.18, HBA 3, HBD 1, PSA 65.36, QED 0.53
Compound (SMILES): Cn1cc(Nc2ncnc3c2cnn3Cc2cccc(NC#N)c2)cn1
InChIKey: UBMOHZBVRBFLSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 689.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.37, ALogP 2.24, HBA 9, HBD 2, PSA 109.27, QED 0.42
Compound (SMILES): c1ccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)cc1
InChIKey: FZQWDHPNNCNJFX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 51.86 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.36, ALogP 3.45, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZAVHYYCSZQXPFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.41, ALogP 3.04, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COCCNc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIKey: GAZKDWJDBGCPRE-MLPAPPSSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.35, ALogP 3.39, HBA 9, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCC(=O)OC
InChIKey: XXNIBNCVMDOODT-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.56, ALogP 1.38, HBA 10, HBD 3, PSA 172.46, QED 0.24
Compound (SMILES): CC1(C)OB(c2ccc(CC(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIKey: MZAAOAJHKMDFEG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of human ERbeta assessed as induction of transcriptional activation incubated for 24 hrs in presence of 50 uM H2O2 by luciferase reporter gene assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.2
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1
InChIKey: ZZGIOJNVAOUXRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.8, ALogP 1.29, HBA 6, HBD 1, PSA 74.25, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)c2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: KWWAVTQNZVSGAX-DQLXOGKKSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88838
Assay: Binding affinity to recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 689.68, ALogP -4.18, HBA 10, HBD 10, PSA 341.17, QED 0.11
Compound (SMILES): N#CN1CCOC(C(=O)Nc2cc(-c3ccccc3)n[nH]2)C1
InChIKey: ZPBVGWCURXITKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 1.2, HBA 5, HBD 2, PSA 94.04, QED 0.83
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O.Cl
InChIKey: IEAYYRMCTIUENO-FGSYKBMASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 3724.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1
InChIKey: OIKZPLBNHQQMOM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 5007.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.93, ALogP 5.66, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WNQATINAZOHLAP-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCN(C)CC2)c2ccccc2)cc1
InChIKey: IEUILNNAXQDVCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): C#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)nc1
InChIKey: XMBDVYLJVOJVAJ-CDNPAEQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.52, ALogP 3.31, HBA 7, HBD 2, PSA 98.83, QED 0.6
Compound (SMILES): C[C@](O)(Cn1ccc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BBDABUVOIJGYLL-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 466.26, ALogP 4.68, HBA 4, HBD 2, PSA 78.05, QED 0.59
Compound (SMILES): COc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIKey: RRIGKXHXERNTDY-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate by by luminescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 519.56, ALogP 7.09, HBA 6, HBD 2, PSA 85.61, QED 0.33
Compound (SMILES): Cc1ccccc1Cn1cc(Cn2c3ccccc3c3ccccc32)nn1
InChIKey: HMKMTTKYZLTLQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 100 uM using acetylthiocholine iodide as substrate after 10 secs measured at 30 s intervals for two minutes by Ellman's method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 4.79, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(F)c3)CC2)n1
InChIKey: MDIBBZYMQUDVAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.39, ALogP 3.74, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(F)cc2)CC1
InChIKey: KIPATHUGBIVLFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.42, ALogP 3.14, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VLVDVVWLCJDPGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AEBKCZCQHQGRDV-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2900.55
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIKey: DFOIZWNBHGWGAU-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 593.99, ALogP 5.92, HBA 5, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3F)c2=O)c1
InChIKey: GMHZSFHYHDWZCT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.43, ALogP 3.49, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: FCBKPIWSITYCQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1
InChIKey: VXZYXOOYWOMVNI-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 559.99, ALogP 4.74, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CCOc1ccc(-c2ccc(NCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: BUTJGTMCIFTCGC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 606.58, ALogP 6.49, HBA 7, HBD 2, PSA 98.38, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)c2c1
InChIKey: MOKOWIRMYMOJLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 475.95, ALogP 5.94, HBA 3, HBD 2, PSA 59.05, QED 0.31
Compound (SMILES): O=C(O)c1ccc2cc(I)c3ccccc3c2c1
InChIKey: HOYQQANZLZKQHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.14, ALogP 4.3, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1Cl)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: CFBUBQDTEDCOTD-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.03, ALogP 4.1, HBA 11, HBD 5, PSA 172.97, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: STCRGMIJDLIQKQ-VIMJWYMSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in inositol phosphate production after 30 mins by HTRF assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1174.42
Compound (SMILES): Nc1ncc(N2CCN(c3ccc(Cl)cc3)CC2)c(N)n1
InChIKey: WIVLWIBQXXJWKL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.79, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: UUKWWLGLXUYHPC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.54, ALogP 4.4, HBA 5, HBD 1, PSA 73.05, QED 0.72
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC
InChIKey: NISFVJNQPLQVTP-WSOYEBOPSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 568.6, ALogP 6.66, HBA 4, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): O=C(CCCCc1cc[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: HUXSAXGKOVOEMJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.53, ALogP 3.08, HBA 5, HBD 2, PSA 86.8, QED 0.58
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1
InChIKey: YPJSTCOAXTXCOC-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 519.53, ALogP 0.8, HBA 10, HBD 1, PSA 125.81, QED 0.37
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.88, ALogP 2.42, HBA 4, HBD 2, PSA 103.25, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@H](C)O
InChIKey: SBCKEQYCRYNDSU-HMNQTHTCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of Mono-sCy5-(2R,7R)-Diaminooctanedioyl-bis(Tyr-Arg-Leu-ArgTyr-amide) from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 4050.58
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(N)n2)cc1
InChIKey: UVASWGVWZZTTIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.45, ALogP 3.82, HBA 6, HBD 1, PSA 79.49, QED 0.58
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
InChIKey: HYUOULLGMKCVMR-CWFSZBLJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.91, ALogP 3.95, HBA 6, HBD 2, PSA 89.6, QED 0.72
Compound (SMILES): Cc1nc(-c2cncnc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: GRUJGZNTZIFASD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 2.59, HBA 5, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: KNPVHOHLRRLONZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.4, ALogP 4.44, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: CWESAUYKFZTREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 44.38 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CC5CCNCC5)cc4)c12)CCC3
InChIKey: MCWBQHSSWGKDPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 390.49, ALogP 2.82, HBA 6, HBD 3, PSA 97.86, QED 0.64
Compound (SMILES): Cn1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2n1
InChIKey: KJOMSRRQHGNDDD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.43, ALogP 5.08, HBA 4, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: ITROUYFUYPSKRI-DETMRDJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 794.95, ALogP 4.94, HBA 8, HBD 6, PSA 184.65, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: CADXOGZMLIVVAM-HGHHWUKJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: UJVSGVVMNWNLPF-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1006.17
Compound (SMILES): CCCCCCCCCCCC(O)CC(=O)O
InChIKey: ATRNZOYKSNPPBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.37, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: JSHFTLRHQSNNDN-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.51, ALogP 5.44, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): OC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: BNCVDFWLDCNUAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Lineweaver-Burk plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.87, ALogP 5.03, HBA 5, HBD 3, PSA 70.32, QED 0.41
Compound (SMILES): CC(F)(F)c1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: ILRHWBVWUACWEM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 5723 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.29, ALogP 4.22, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: CRSHTYPFKXPVRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 262.27, ALogP -1.23, HBA 5, HBD 2, PSA 123.4, QED 0.66