lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(C(=O)NNCC2CCC2)cc1)c1ccccc1
InChIKey: ATSFDDFEGSROQL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.42, ALogP 2.65, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): Clc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: DNYOKLNTEPFXKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4086 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.95, ALogP 4.99, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2CNCc3ccccc32)[C@@H](O)[C@H]1O
InChIKey: BODLEKUXSITPSP-SEQHXNGFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 471.59, ALogP 0.24, HBA 11, HBD 5, PSA 143.37, QED 0.29
Compound (SMILES): Fc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIKey: QAVDTRVNCVHDDN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 881.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.42, ALogP 4.6, HBA 7, HBD 2, PSA 84.85, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: JJXUQHRYXPXNRH-FHLIZLRMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 529.62, ALogP 0.08, HBA 9, HBD 5, PSA 189.39, QED 0.21
Compound (SMILES): CCOc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: CWATUEVSJUJDCD-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.39, ALogP 2.07, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): CCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: CEBQMPXGWTTXLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.44, ALogP 4.44, HBA 7, HBD 1, PSA 95.7, QED 0.45
Compound (SMILES): CCCC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: JRLIUKYYEQVRIV-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.58, ALogP 6.15, HBA 4, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): COc1cccc(OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: LVNJYSYTYJKGOS-VGSCBBJJSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 636.73, ALogP 2, HBA 14, HBD 4, PSA 210.24, QED 0.15
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nn1cc(Br)cnc21
InChIKey: BIMCGWNXXGJXDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.08, ALogP 3.66, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): COc1cccc(Nc2nc(Oc3ccc4ccc(=O)[nH]c4c3)c3sccc3n2)c1
InChIKey: SONNHUKNZVDRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 5.08, HBA 7, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): Nc1nn2cc(-c3ccccc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: VEZCKOCJJKFUQH-QURGRASLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.42, ALogP 2.97, HBA 7, HBD 3, PSA 143.99, QED 0.47
Compound (SMILES): Fc1ccccc1CNc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: SOWTUSBRJBRQBT-CSKARUKUSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.39, ALogP 4.88, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CN(C)CCOc1cc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1
InChIKey: IQLZQMNWBHHOMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.49, ALogP 3.22, HBA 7, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): O=c1ccc2c(CN3CCC(O)CC3)c(O)c(O)cc2o1
InChIKey: OEFNMHXHOBMFII-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.3, ALogP 1.16, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1nc(N[C@H]2CCCNC2)ncc1Cl
InChIKey: NOHFWDPNSURDSS-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.85, ALogP 3.75, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): N#Cc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: VELQWDIGSWMICE-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 369.4, ALogP 4.75, HBA 4, HBD 2, PSA 77.39, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 438.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): CCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: UNCKZZYXIGTZNC-VZYDHVRKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.54, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CN(CC(F)(F)F)C3)ccn2)ccn1
InChIKey: FJFHRKNVUHXQOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 6689 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.51, ALogP 4.73, HBA 8, HBD 2, PSA 88.33, QED 0.47
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1)N(O)C(N)=O
InChIKey: LGNNEWLAPHXOLU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.44, ALogP 2.65, HBA 3, HBD 4, PSA 111.45, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc([N+](=O)[O-])cc4)cc23)c1F
InChIKey: QZHSUIKPYKODTQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 501.47, ALogP 4.19, HBA 7, HBD 2, PSA 147.95, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccn2)nc1
InChIKey: KRBKVKFYYCIKHP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 452.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 289.34, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2[nH]ncc2c1
InChIKey: CVBWHHKUUGWTMS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.29, ALogP 1.92, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): CN1Cc2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIKey: OACUBEYOUYNZNZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.37, ALogP 4.54, HBA 1, HBD 2, PSA 51.89, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(O[C@@H]4CCN(CC(F)F)C4)cc2C3)oc(N2CCOCC2)c1
InChIKey: VYPJIEHUDAVBLF-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 526.61, ALogP 4.92, HBA 7, HBD 0, PSA 55.15, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)C2)n1
InChIKey: ABEOJZVPYJLYGA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.33, ALogP 3.16, HBA 5, HBD 1, PSA 75.55, QED 0.89
Compound (SMILES): COC[C@H](C)N1Cc2cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)cc(C)c2C1=O
InChIKey: ZCXWQHZFLDNAKH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.49, ALogP 4.59, HBA 4, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(NC(C)=O)c(OCc2ccccc2)c1
InChIKey: PBHOYPMCFAFPFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.37, ALogP 2.97, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CCC(=O)N(CCN1CCC(c2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: UZWLQRWIOFTOMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.51, ALogP 4.32, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F
InChIKey: XDGFIEFYQNISAQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.45, ALogP 4.09, HBA 7, HBD 2, PSA 130.59, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: ZINQKEIMTDJCFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.57, ALogP 5.98, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=[N+]([O-])CC(c1c(-c2ccccc2)[nH]c2ccccc12)C1CCCCC1
InChIKey: NTWTVTIDTIARLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.45, ALogP 5.78, HBA 2, HBD 1, PSA 58.93, QED 0.47
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(Cl)c1C(C)(C)C
InChIKey: GRRDBASZYLPJLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 343.9, ALogP 3.52, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: WSJZBXXQVPZXIT-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-induced luciferase expression incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 641.72, ALogP 7.24, HBA 6, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(F)(F)F
InChIKey: UCTWAZGVKXHMRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.34, ALogP 2.59, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCCCC3)cc12
InChIKey: QRCSWNUMGVOHSM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1
InChIKey: HJCORAKOKHFQME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 677.69, ALogP 3.51, HBA 10, HBD 2, PSA 137.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4O)ncnc32)cc1
InChIKey: XQUCIQZTYLFDGB-VVEOGCPPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 518.99, ALogP 4.54, HBA 8, HBD 3, PSA 135.49, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3ccccn3)nc2N)c1
InChIKey: LGYDKGKNEZTQLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 279.3, ALogP 1.92, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): CCCCNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: SFOVBSMHIWSYDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 2, PSA 73.63, QED 0.59
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(-n6cccn6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: KHCPRQYCHBAKOZ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 595.64, ALogP 3.69, HBA 10, HBD 2, PSA 145.56, QED 0.3
Compound (SMILES): c1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
InChIKey: ZQWGOPOBEHTGBB-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.33, ALogP 2.22, HBA 6, HBD 1, PSA 60.68, QED 0.69
Compound (SMILES): CC#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1
InChIKey: FVUXILPOWJJNJH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 550.64, ALogP 4.4, HBA 7, HBD 2, PSA 128.17, QED 0.31
Compound (SMILES): COCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIKey: WVOHMJUIXOIMSP-JYFHCDHNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 604.56, ALogP 4.91, HBA 4, HBD 1, PSA 70.08, QED 0.48
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)n1
InChIKey: YBZBNLGCHZNHLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 5169 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.52, ALogP 4.42, HBA 8, HBD 4, PSA 113.09, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIKey: UPGITVUUJFWGDH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.65, ALogP 3.25, HBA 7, HBD 3, PSA 109.58, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2CO)n1
InChIKey: PTNGECQUMLKSMU-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.45, ALogP 0.88, HBA 10, HBD 2, PSA 122.75, QED 0.7
Compound (SMILES): CN(C)CCCOc1ccc2nc3c(nc2c1)N(CCCN(C)C)CC1c2ccccc2CCN31.Cl.Cl
InChIKey: YYUCRLALELTPGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPARG LBD (unknown origin) by Fluormone Pan-PPAR Green tracer based TR-FRET assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.65, ALogP 3.84, HBA 7, HBD 0, PSA 47.97, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4Cl)cc23)c1F
InChIKey: WSIXGYDWSZWNIM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=P([O-])(O)C(O)(Cn1nncc1-c1ccccc1)P(=O)([O-])O.[Na+].[Na+]
InChIKey: KKODLZJOEMOGNY-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP -0.05, HBA 6, HBD 5, PSA 166, QED 0.46
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1
InChIKey: FNCIICNCHZMRLD-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 5.45, HBA 4, HBD 2, PSA 52.93, QED 0.4
Compound (SMILES): Cc1nn(C)cc1-c1nn2c([C@@H](C)c3ccc4ncccc4c3)nnc2s1
InChIKey: NKVYDBNTELEPBO-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.46, ALogP 3.59, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HGGFDAILTPISDF-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.55, ALogP 4.75, HBA 10, HBD 1, PSA 146.69, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: MGDUVZCMXVPBFU-YGXYGYJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 696.85, ALogP 1.73, HBA 6, HBD 7, PSA 212.6, QED 0.07
Compound (SMILES): Cc1cc(N(C)C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BTTJCRPRTMNCMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.44, ALogP 3.4, HBA 7, HBD 0, PSA 62.7, QED 0.54
Compound (SMILES): CC(C)N1c2cc(Nc3ncc(Cl)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: XSORNHYQCJBFAK-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.98, ALogP 5.67, HBA 6, HBD 1, PSA 74.25, QED 0.41
Compound (SMILES): CN1CCC(O)(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: MHTMKEIVWWFYRW-YBEGLDIGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 498.55, ALogP 3.73, HBA 8, HBD 2, PSA 87.05, QED 0.61
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4CCC(F)(F)CC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: ZPTWTJJPTQLASI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.63, ALogP 5.31, HBA 7, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(C#N)c(C3=CCNCCC3)c2)n1
InChIKey: UUFAYOSBAHOCOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.43, ALogP 3.21, HBA 6, HBD 3, PSA 85.66, QED 0.8
Compound (SMILES): NS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): N#CCc1ccc(-c2cccc3ccncc23)cc1
InChIKey: VIKXCGPZKMDDCE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.3, ALogP 3.97, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Cc1ccnc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)c1
InChIKey: LUTGZLXZDBXVSC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.36, ALogP 2.74, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): Cc1ccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)cc1
InChIKey: GVKZTDRSCODZBO-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1
InChIKey: SJHNWSAWWOAWJH-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 491.51, ALogP 2.24, HBA 11, HBD 2, PSA 142.88, QED 0.42
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccncn4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HPKHSLPHCPLSQM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.5, ALogP 3.5, HBA 7, HBD 1, PSA 102.3, QED 0.54
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: TYJZLXZHLOAYGI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cccnc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: AHQHOYXMLVDGGM-OALUTQOASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.58, ALogP 4.53, HBA 10, HBD 3, PSA 114.31, QED 0.34
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCOCC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIKey: FHNBDCHVFIFFEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 5.04, HBA 8, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): c1cnc2c(Nc3ccc4cnccc4c3)n[nH]c2c1
InChIKey: OEWKDSKMXGOOPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ncccc1F
InChIKey: OHUPAGPURNPZQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.48, ALogP 3.92, HBA 3, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CN1CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: AZMODJDXZVARNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.54, ALogP 4.63, HBA 5, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): CN1CCC2(CCCN2C[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: UJBWICUCTXANPU-YKTARERQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in arginine dimethylation of SmD1/3 after 48 hrs by Hoechst Stain/ CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.5, ALogP 0.19, HBA 9, HBD 3, PSA 112.9, QED 0.67
Compound (SMILES): C#CCN1CCCC(COC(=O)Nc2ccccc2)C1
InChIKey: LQJCTZNMHDZMLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3CNC3)c2)c1)Nc1ccccc1Cl
InChIKey: ZFCITVDGKUVOJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: ZBEQKLACMVOCMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 501.49, ALogP 4.85, HBA 5, HBD 3, PSA 119.11, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
InChIKey: JWFIEPIJVSHHJT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.42, ALogP 4.6, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): Nc1nc2sc(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: UEVAKXKCGSGJIG-AWEZNQCLSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1
InChIKey: JEPGNFQKCRZPHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 (138 to end residues) using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate incubated for 40 mins in presence of [gamma33P-ATP] by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.91, ALogP 5.4, HBA 9, HBD 1, PSA 120.89, QED 0.24
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1
InChIKey: JPLHXMFCJGTDTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 520.54, ALogP 3.12, HBA 10, HBD 1, PSA 137.02, QED 0.37
Compound (SMILES): CCCCOCCOCCOCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WBHSACVCNRSSRK-AEVYOOLXSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP -1.74, HBA 15, HBD 4, PSA 219.47, QED 0.17
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3o2)c(Cl)c1
InChIKey: ZGBLFPALCPDVLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.25, ALogP 5.29, HBA 5, HBD 0, PSA 53.08, QED 0.45
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(N5CCCC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YCVJAMVHRLOSLV-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.63, ALogP 6.26, HBA 4, HBD 2, PSA 89.53, QED 0.31
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4)cc3o2)cc1)Cc1ccccc1
InChIKey: ZLKRKOVDOXDQDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): Fc1cc(Br)c(F)c(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: XGZNHPPBJUBKHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: RXVUTUVAGZTMMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.8, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
InChIKey: YBJSLMXSIPTSNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.44, ALogP 3.68, HBA 7, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): C#CCn1nc(/C=C/c2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: FMLVPVUAWFQXKW-QPJJXVBHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C1(CCOCC1)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: CDIFJUCKYVSPSQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 477.58, ALogP 4.71, HBA 7, HBD 0, PSA 61.14, QED 0.54
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: DHEWVDNFHCVYGN-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cl.N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)C1
InChIKey: ZPGZLXRLMOJWRQ-VEIFNGETSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 495.56, ALogP 4.17, HBA 6, HBD 3, PSA 112.82, QED 0.34
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12)S(=O)(=O)c1ccc(N)cc1
InChIKey: UDOCQJDXPWUMBL-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 572.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 620.77, ALogP 3.42, HBA 8, HBD 3, PSA 146.18, QED 0.15
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cccnc1)c1cccnc1
InChIKey: JGQWWSFDAAEOAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.3, ALogP 1.7, HBA 5, HBD 3, PSA 112.66, QED 0.68
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: GAUPKVQHAPDXDP-ONBPZOJHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (1% DMSO).
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.71, ALogP 3.47, HBA 6, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): CN1CCN(c2nc3ncc(Br)cc3n3nnnc23)CC1
InChIKey: YPOGNINXKRNIAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.2, ALogP 0.58, HBA 8, HBD 0, PSA 75.34, QED 0.64