lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3ccco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: ZFLIYLATOOZPIS-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.48, ALogP 6.35, HBA 5, HBD 0, PSA 35.75, QED 0.38
Compound (SMILES): C[C@@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: CABIQIKRULDONB-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.19, ALogP 2.33, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1nn(C)c2cc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)ccc12
InChIKey: DNNKKRXOIYPTHU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.55, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): O=C1CC2CCc3sccc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: KMKOTLZTNMZGJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.63, ALogP 3.84, HBA 5, HBD 0, PSA 39.15, QED 0.62
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(-c2ccc(C)c(N)c2)n1)C(=O)O
InChIKey: GDPBXJYDHBGQBK-RUZDIDTESA-N
Target: Interleukin-36 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZH8
Assay: Inhibition of IL-36 gamma (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.54, ALogP 4.76, HBA 6, HBD 2, PSA 107.56, QED 0.36
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIKey: QFLVSTGHVZRVMH-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.48, ALogP 3.91, HBA 3, HBD 3, PSA 104.53, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(Br)c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: MKEZDTPKWPJGKJ-LCJMHDQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 998.04, ALogP -1.39, HBA 12, HBD 14, PSA 384.58, QED 0.02
Compound (SMILES): COc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
InChIKey: XQTQJSQNAMDVJL-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion preincubated for 20 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 347.39, ALogP 2.21, HBA 7, HBD 2, PSA 83.4, QED 0.88
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)C)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: FDEHBMJRAYJNFH-FFFHLZBFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 559.75, ALogP 6.93, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(Cc5ccccc5)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: GHNOYQGNCIPRAH-OIAMUCEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.56, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GNIAHCNFFHEHEQ-IMPRXXHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.48, ALogP 4.02, HBA 4, HBD 0, PSA 60.44, QED 0.7
Compound (SMILES): COc1nc(C#CC(C)(C)O)cc2c1ccn2-c1ccnc(N)n1
InChIKey: PDVDTMFIACGVSQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.36, ALogP 1.53, HBA 7, HBD 2, PSA 99.08, QED 0.69
Compound (SMILES): CCN1C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.[Cl-]
InChIKey: XCEWKTGSAJQDAP-UHFFFAOYSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to C-terminal His6-tagged human Alpha-synuclein fibrils (1 to 97 residues) expressed in Escherichia coli assessed as dissociation constant by chromatography method
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 525.33, ALogP 7.8, HBA 3, HBD 0, PSA 15.29, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(=O)(=O)C3CC3)c2C#N)cc1
InChIKey: VTAXIHMISZQRAG-RUZDIDTESA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.66, ALogP 5.03, HBA 8, HBD 2, PSA 134.07, QED 0.28
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1C
InChIKey: GYGOUOFJYKXAGX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.44, ALogP 3.81, HBA 8, HBD 2, PSA 116.16, QED 0.48
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C)CC1
InChIKey: GOUJVFNVUHCYBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.53, ALogP 2.56, HBA 9, HBD 2, PSA 105.2, QED 0.46
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: RNHUKCXDFRUWSK-FUMNGEBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 412.86, ALogP 3.28, HBA 4, HBD 3, PSA 69.92, QED 0.7
Compound (SMILES): CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)cc(c1C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2
InChIKey: VLOVVZHXVACBRZ-KUAUPONBSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 2150.44
Compound (SMILES): O=C(Nc1ncc(CN2CCCC2C(=O)O)s1)C(Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: OSTXRFOVBAOWHW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.63, ALogP 4.17, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): Cn1cc(C#N)c2ncnc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c21
InChIKey: JCZXUJDOAWVYPR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.48, ALogP 2.69, HBA 6, HBD 1, PSA 76.77, QED 0.58
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: QJWZYKCDRAQMJK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.41, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): N[C@@H](CCn1cc(C(=O)O)nn1)Cc1cc(F)c(F)cc1F
InChIKey: MMCCAZCPHLZNGX-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.27, ALogP 1.35, HBA 5, HBD 2, PSA 94.03, QED 0.79
Compound (SMILES): C#CC(O)[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PNYTVFWLOYBJNO-BYRZEANZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 61944.11 nM (pChEMBL 4.210000038146973)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)N[C@H]1CCOC1=O
InChIKey: YKVMKXMKMZIZQX-IZHJOOQXSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 398.85, ALogP 3.08, HBA 5, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1C(CCCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZXBJHFNGPRQHRX-UCIFHVGVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.61, ALogP 6.65, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CCCOc1c(CCC)cc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: UYODUNYIATWXJO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.55, ALogP 6.75, HBA 3, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C(C)(C)C)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: BMVVVIFXRFKRAA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) assessed as decrease in radioactivity using [35S] heparan sulfate as substrate by HPLC analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1325.44
Compound (SMILES): CC(=O)N1N=C(C)/C(=N\Nc2cccc(-c3nc4ccccc4[nH]3)c2)C1=O
InChIKey: QNJFCLNWRGKUAP-HAVVHWLPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.38, ALogP 2.76, HBA 6, HBD 2, PSA 102.81, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CCCCCc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: AIWXCDBFAZLLSS-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.59, ALogP 6.29, HBA 3, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: IBLLBXKYLXOGGR-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 628.9, ALogP 4.8, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CCC4)ccc3c2)CC1
InChIKey: XQEKUKQGJVFDDA-IYARVYRRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.49, ALogP 3.96, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)n(C(=O)c2ccc(Cl)cc2)c2ccc(S(C)(=O)=O)cc12
InChIKey: MBOQAIMZTKXXRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 5 uM by colorimetric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.92, ALogP 5.36, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=N[C@H]3CNC[C@H]3CO2)cc1
InChIKey: RXEVPCBDTKMVGE-VDGAXYAQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.43, ALogP 2.75, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: CGSDJZLYFVSPHW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.47, ALogP 3.28, HBA 6, HBD 2, PSA 90.13, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3ccc(F)c(C)n3)nc3[nH]cnc23)ccn1
InChIKey: BKIAHRYNFZOYHM-UHFFFAOYSA-N
Target: Transforming growth factor beta-2 proprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P61812
Assay: Inhibition of TGF-beta (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 378.37, ALogP 2.96, HBA 7, HBD 3, PSA 121.37, QED 0.5
Compound (SMILES): Cc1ccc(-n2ccc3c(Nc4cnoc4)ncnc32)cc1C
InChIKey: PMKZUBKMZOBTMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.34, ALogP 3.77, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C#N)c1
InChIKey: GQUAFPJTFFOSPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.54, ALogP 3.34, HBA 8, HBD 2, PSA 116.58, QED 0.55
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(N)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: FAMLGSWLMGTQCR-PZXMZKPCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 757.74, ALogP 2.98, HBA 7, HBD 4, PSA 171.01, QED 0.31
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2)cc1
InChIKey: AGOXYSCLWDDVCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.35, ALogP 4.27, HBA 5, HBD 4, PSA 123.12, QED 0.39
Compound (SMILES): CC(C)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: PZVGLSOQDSMCHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.56, ALogP 4.43, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NCc1ccccc1
InChIKey: RCOOYZUDBHDXOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 536.51, ALogP 5.41, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccccc3F)cc2)cc1
InChIKey: FUDNFUDLJMXZJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.65, ALogP 6.17, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1
InChIKey: RFOONYJPMYZRPM-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Human TH17 Cytokine Inhibition ELISA Assay: Peripheral blood mononuclear cells (PBMCs) were sourced from freshly prepared leukocyte enriched plasma (buffy coat) from healthy donors (New York Blood Center). PBMCs were isolated by density gradient centrifugation using Ficoll-Paque¿ PLUS (GE Healthcare). Human CD4+ T cells were seeded into 96-well plates (5×104 cells/well) and activated with plate-bound anti-human (h)-CD3 antibody and soluble h-aCD28 (both at 1 ug/ml; eBioscience) and differentiated into TH17 cells with 20 ng/mL h-IL-6, 5 ng/mL h-TGF-β1, 10 ng/mL h-IL-23 (eBioscience) and 10 ng/mL IL-1 β (Miltenyi Biotec) in serum-free TexMACS Medium (Miltenyi Biotec) supplemented with 1% Penicillin/Streptomycin (Lonza) for 3 days. CD4+ T cells propagated under TH17-polarizing conditions were cultured in the presence or absence of various concentrations of compounds with a final concentration of 0.1% DMSO. Supernatants were collected and stored at −20° C. until assayed for IL-17A, IL-17F and IL-21 levels by ¿Ready-Set-Go¿ ELISA kits (eBioscience) as per manufacturer's instructions. Endpoint absorbance was read at 450 nm using a microplate reader (Perkin Elmer). The half maximal inhibitory concentrations (IC50) for representative compounds of the invention were determined by GraphPad Prism software.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 454.98, ALogP 4.79, HBA 4, HBD 1, PSA 70.99, QED 0.47
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4ccncc4Cl)cnc3[nH]1)CC2
InChIKey: ZGZATUCGLSWXHC-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464, ALogP 4.4, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: AMINIFOLNFYOOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cncnc3)cc21
InChIKey: OHYCLKILJOVEAM-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 PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.37, ALogP 1.39, HBA 7, HBD 1, PSA 94.18, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1Cl)c1ncncc12
InChIKey: SMLDKEAJRLUQKG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.77, ALogP 4.27, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): O=c1[nH]cc(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIKey: TZKZYJNMRYAQAM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full-length recombinant human PDE10A by scintillation proximity assay
Measurement: IC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 398.34, ALogP 4.19, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: QZFNMJXKAUPAKK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 376.37, ALogP 3.36, HBA 6, HBD 1, PSA 111.16, QED 0.52
Compound (SMILES): COc1ccc2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)sc2c1
InChIKey: MDGSPVKMMPCXPN-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 367.28
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cn(Cc3ccccn3)c3ncccc23)cc1
InChIKey: UCLKSBZBBSIDEN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR W1282X mutant (unknown origin) expressed in rat FRT cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.48, ALogP 3.84, HBA 5, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): Cc1nn(CCN2CCN(C)CC2)c2ccc(NC(=O)NCCCn3cncc3C)cc12
InChIKey: WHULIXDZWCMXRI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.58, ALogP 2.31, HBA 7, HBD 2, PSA 83.25, QED 0.53
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: UVKUGRYASPQHSZ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.45, ALogP 2.99, HBA 7, HBD 1, PSA 80.66, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccoc5c4)nn32)CC1
InChIKey: RRDIEPDENZRYJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.51, ALogP 3.19, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): C[C@@H](Nc1ncnc2c1ccc(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: AJLNDUHZYWUGBR-SECBINFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.34, ALogP 3.1, HBA 6, HBD 2, PSA 85.83, QED 0.7
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cnn2ccc(NCc3cccc(F)c3)nc12
InChIKey: FRECJHDRGHRISJ-WKILWMFISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.43, ALogP 2.51, HBA 6, HBD 3, PSA 91.55, QED 0.63
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)CS2)s1
InChIKey: IGDKXVLFRWIDKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 214.28, ALogP 0.7, HBA 6, HBD 1, PSA 67.24, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](C2=Nc3cc(I)ccc3CN2Cc2ccccc2)C(C)C)cc1
InChIKey: HNRLUIRQIGNFSI-MUUNZHRXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Binding affinity to mutant HTT (unknown origin) mediated HD exon 1-72Q aggregation assessed as dissociation constant
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 594.54, ALogP 6.16, HBA 4, HBD 1, PSA 61.93, QED 0.3
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: LCMVEKLQOUIJTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 378.86, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1
InChIKey: JLUXIHDOQQZMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Cc1c[nH]c(CN2CCC(N3CCCC(C(=O)NC4CC4)C3)CC2)n1
InChIKey: NRMGAFLRCDGOKZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human recombinant CXCR4 expressed in THP-1 cells
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.49, ALogP 1.67, HBA 4, HBD 2, PSA 64.26, QED 0.85
Compound (SMILES): Nc1nc2ccccc2n1CCCCn1c(N)nc2ccccc21
InChIKey: SGPHAVYYCSVFLI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human recombinant CXCR4 expressed in THP-1 cells
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 320.4, ALogP 3.03, HBA 6, HBD 2, PSA 87.68, QED 0.55
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: GEJVPRANQBRJHR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.69, ALogP 4.04, HBA 10, HBD 2, PSA 137.45, QED 0.29
Compound (SMILES): COc1cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)ccn1
InChIKey: UYPLBIIEBVKZPV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.53, ALogP 4.48, HBA 7, HBD 2, PSA 108.29, QED 0.47
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(N)cc(C(C)(C)C)c3)c2C)c1
InChIKey: XQDOBDMVBRMCDS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.49, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]([C@@H]3CCNC3)O2)cc1
InChIKey: ZNHLSEAWMMUMJY-QMMLZNLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.89
Compound (SMILES): CCCCOc1nc(N)c2c(n1)C(CC[C@@H]1CCOC1)C(=O)N2
InChIKey: VKDCDMCXUPKVCC-NFJWQWPMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.39, ALogP 2.09, HBA 6, HBD 2, PSA 99.36, QED 0.75
Compound (SMILES): COCCOc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIKey: RWALQNUYYICDCM-UMBWAWJWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using 7-ethoxyresorufin as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.95, ALogP 2.78, HBA 9, HBD 3, PSA 119.98, QED 0.38
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccccc1CN1C[C@H](O)[C@@H](O)CN(Cc2ccccc2NC(=O)Cc2cccc3ccccc23)S1(=O)=O
InChIKey: NCOWZMOZIQDBLI-ZAQUEYBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to wild-type HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 728.87, ALogP 5.64, HBA 6, HBD 4, PSA 139.28, QED 0.14
Compound (SMILES): CCS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: CWZASMGFZPLUJA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.43, ALogP 5.56, HBA 8, HBD 1, PSA 119.27, QED 0.32
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIKey: XSWJDISMSGQDQV-HJIBTVSBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 606.85, ALogP 5.58, HBA 5, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(N/C(=N/C#N)NCCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: SFZXCZMQQSAQBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of 125I-PYY from human neuropeptide Y Y1 receptor expressed in human SK-N-MC cell membrane assessed as inhibition constant incubated for 1 hrs by competitive binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 600.72, ALogP 3.99, HBA 9, HBD 3, PSA 137.31, QED 0.12
Compound (SMILES): CCc1c(-c2ccccc2F)cnc(N)c1-c1ccc(O)cc1
InChIKey: SKQRJLIKCVBZBN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.36, ALogP 4.4, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIKey: QRDFCYMUXHUTCS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human NUGC-3 cells assessed as reduction in Fructose-2,6-Bisphosphate production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.44, ALogP 2.85, HBA 7, HBD 4, PSA 133.16, QED 0.41
Compound (SMILES): CC1(C)Cc2c(c(-c3ccc(F)cc3)nn2C(=O)N2CCN3CCC2CC3)CO1
InChIKey: MLPSFSOANGAWIR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.48, ALogP 3.29, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(/C=N/Nc3ccc(S(N)(=O)=O)cc3)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: RHGNHMLGPVIZOE-VULFUBBASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 574.48, ALogP 3.8, HBA 8, HBD 2, PSA 136.51, QED 0.25
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: FTSSQIDVPOPJTQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.52, ALogP 5.02, HBA 4, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIKey: GBDDXSAKQKODCG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.56, ALogP 5.84, HBA 6, HBD 3, PSA 108.19, QED 0.18
Compound (SMILES): O=c1cc(Cn2cc(COc3ccccc3)nn2)occ1O
InChIKey: IIXOEPKHGRTHAH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.29, ALogP 1.56, HBA 7, HBD 1, PSA 90.38, QED 0.77
Compound (SMILES): CCOC(=O)C1(Oc2cccc(CN(CCCn3c(CCOC)nc4c(N)nc5ccccc5c43)C(=O)CN(CC)CC)c2)CCC1
InChIKey: KVBLKQRNHZYHBF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 644.82, ALogP 4.98, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): CC(C)(O)/C=C/c1cc(O)ccc1O
InChIKey: FPQNIOJCFXSRSC-AATRIKPKSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 194.23, ALogP 1.88, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C(=O)CCC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: WDJXBDUSTUTMQQ-JELDOXETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): NCC(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: NTSSUJCNVYPSDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.42, ALogP 2.77, HBA 5, HBD 4, PSA 125.79, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1
InChIKey: YPCSGGZXXWFVCH-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 preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.01, ALogP 8.18, HBA 6, HBD 1, PSA 82.45, QED 0.17
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)c1
InChIKey: LVKYEBOGFSAQOL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.4, ALogP 4.76, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: LBSSQXWRZLAGOU-XHBZVTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1002.24
Compound (SMILES): O=NC1C=c2cc/c(=c3\nc(C4CCNCC4)[nH]c3=C3C=CNC=C3)cc2C1
InChIKey: BYFHOKFVPQCBBK-HEHNFIMWSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human recombinant BRDT
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 1.42, HBA 5, HBD 3, PSA 82.17, QED 0.7
Compound (SMILES): O=C(c1cc(Cl)ccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: CIVVWBYBGLBPAM-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.91, ALogP 4.61, HBA 3, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): COc1cc(OC)c(F)c(-c2ncc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1F
InChIKey: PXUOUGICADLPAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 466.49, ALogP 3.73, HBA 7, HBD 1, PSA 79.4, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1c2nnnn2C[C@H]1c1cc2c(cc1F)OCC2
InChIKey: DFLJUHNBNSBLLK-YOEHRIQHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.37, ALogP 2.55, HBA 6, HBD 2, PSA 93.96, QED 0.71
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCC)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: QQUBPZJTKFYGDA-MBFQCZQTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 901.21, ALogP 7.36, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): Cc1cccc(C(=O)Oc2c(C)cccc2C(=O)Oc2cncc(Cl)c2)c1O
InChIKey: UNCPYHNWMSLFFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 10 mins by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.81, ALogP 4.5, HBA 6, HBD 1, PSA 85.72, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCO)cc4)nn23)cc1
InChIKey: LACOTCUHEDDNGC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 403.47, ALogP 3.11, HBA 7, HBD 2, PSA 103.31, QED 0.48
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: ZGTQHSOKAFAEDL-PNHLWVRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.62, ALogP 6.59, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C1/C(=N\Nc2ccccc2Br)C(Nc2ccccc2F)=NN1CNc1ccccc1
InChIKey: HDAXAINSFGTQQL-RRAHZORUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 481.33, ALogP 4.69, HBA 6, HBD 3, PSA 81.12, QED 0.45
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(F)c2)c1-c1ccccc1
InChIKey: NTZKEUQZKBHIMJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.39, ALogP 4.74, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)s2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BBOBADTXJWYQNM-BDJQJBLGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 915.13, ALogP 5.81, HBA 7, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc21
InChIKey: XLIJQFJQRYUMOA-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 PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.47, ALogP 2.63, HBA 6, HBD 0, PSA 62.85, QED 0.53
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cccnc5)ccc4n3)cn2)CC1
InChIKey: GVTSSKLVTGYFQW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 4.22, HBA 9, HBD 1, PSA 93.88, QED 0.46