lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC2CCCCC2)C1
InChIKey: WZVSGKQRSIHTAZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.54, ALogP 3.49, HBA 5, HBD 1, PSA 59.13, QED 0.59
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3cc4ccc(Cl)cc4[nH]3)CCO2)n1
InChIKey: HDDVHPLBIKYRCZ-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.9, ALogP 3.87, HBA 5, HBD 1, PSA 50.38, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1Cl
InChIKey: VPIVUEMOWCZBAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.27, ALogP 5.18, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccccc1
InChIKey: LJEWMIJVETVYBW-RAXLEYEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.29, ALogP 1.08, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): Cc1nc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)cs1
InChIKey: OZLILFWMDIOJLL-ANCIUUTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.01, ALogP 3.29, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: BAUQVAHEEFXWCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.48, ALogP 4.4, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: HWKPHFTZYQSCIB-LZMNFUABSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.81, ALogP 5.6, HBA 5, HBD 3, PSA 113.6, QED 0.22
Compound (SMILES): CCc1ccc(N(C2COC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: QGDOOUFUANKIKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.59, ALogP 3.45, HBA 6, HBD 1, PSA 85.3, QED 0.69
Compound (SMILES): NCCCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: GKNCQZVZUCNDGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 508.05, ALogP 6.85, HBA 4, HBD 2, PSA 67.59, QED 0.31
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: DBHAIPXBAXXJAF-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.6, ALogP 3.84, HBA 8, HBD 1, PSA 123.86, QED 0.3
Compound (SMILES): CC(C)(C)COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RTRFGHCJJJKLNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 368.44, ALogP 3.5, HBA 5, HBD 2, PSA 93.21, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(N2CCCC2)n1
InChIKey: QJZSBJRVAIZDFO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell assessed as GCase level incubated for 5 days by immunocytochemistry assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.56, ALogP 3.65, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: XGNWCJAZTBIOLY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.57, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.42
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccccc3)s2)N1
InChIKey: DRONOBDAPPBVEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 276.35, ALogP 2.06, HBA 6, HBD 1, PSA 67.24, QED 0.91
Compound (SMILES): COc1ccc(-c2cc3cc4c(=O)c(C=O)coc4cc3o2)cc1
InChIKey: XAYKMQRPZRNJNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of LOX15 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 320.3, ALogP 4.03, HBA 5, HBD 0, PSA 69.65, QED 0.53
Compound (SMILES): CCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIKey: XCRNVUKNQCFNPU-MUUNZHRXSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may be measured using BT-20 breast cancer cells that express high native levels of MCT1, but do not express MCT4 and are known to those with skill in the art. Preparation of BCECF loaded cells are as described for Assay 1. Lactate transport assay is as described for Assay 1, except 10 mM L-lactate (rather than 50 mM) is added.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 487.6, ALogP 5.28, HBA 7, HBD 1, PSA 85.41, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@]2(CO)C[C@H]12
InChIKey: GJDYOCPKYJVOMS-MOEZTCPLSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP -0.29, HBA 7, HBD 3, PSA 110.08, QED 0.69
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cccc(Cl)c2)CCC1(O)c1cccc(O)c1
InChIKey: OUHGHFXEMHKVJE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.92, ALogP 2.89, HBA 4, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCN2CCCC2)[C@@H](O)[C@H]1O
InChIKey: JMNRGOYZLMWBLZ-MOROJQBDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Competive inhibition of full length human METTL3/METTL14 expressed in Sf9 cells using single strand RNA 5'-AAGAACCGGACUAAGCU-3' and SAM as substrate incubated for 40 mins by HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.46, ALogP -0.98, HBA 10, HBD 4, PSA 151.65, QED 0.43
Compound (SMILES): C#CCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: FLUDDWGSVPESJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.98, ALogP 6.88, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCC3O)cc1
InChIKey: CLYIHLLXPFGFGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.66, ALogP 4.89, HBA 5, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: NZEYYADZUXIXIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.91, ALogP 4.05, HBA 5, HBD 2, PSA 95.99, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OUWQFNHQQZCXTJ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: PSOALEIIKIAZMH-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 2.08, HBA 5, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): COC1CC(C2OC3CC(CCC4CC(O)CC(O)C4)CCC3OC2CO)CC(OC)C1O
InChIKey: RFYNCQDEEMNSRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 472.62, ALogP 1.4, HBA 8, HBD 4, PSA 117.84, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CKBSFTZJAYRRQQ-USSPWNEHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 4734.29
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GTVAUHXUMYENSK-MJSOWUPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 705.8, ALogP 6.15, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCOCC2)cc1F
InChIKey: QBBOBHHQEXVYSN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing beta1 subunit at -60 mV holding potential by whole-cell patch voltage clamp electrophysiology recording
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.81, ALogP 1.97, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cccnc1
InChIKey: MUJMSBSNYVBODY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 276.3, ALogP 2.09, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(CN)cc3)nc2)CC1
InChIKey: XKJRQOCKMSRCOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.53, ALogP 2.13, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: PWANAKRSKQRVSS-WRQNOASSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.5
Compound (SMILES): C=CC(=O)N1CC[C@H](c2nc(-c3cc4cc(Br)cc(OC)c4s3)c3c(N)nccn23)C1
InChIKey: ZYBQELLBNQSEEB-LBPRGKRZSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant FGFR2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.41, ALogP 4.47, HBA 7, HBD 1, PSA 85.75, QED 0.42
Compound (SMILES): Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: GBAXCPGBQNNUHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 518.92, ALogP 4.48, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CIYDWUJZZVUIJH-LBURKSJTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.63, ALogP -1.68, HBA 9, HBD 5, PSA 223.58, QED 0.14
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
InChIKey: YBIRSGSQXIUNKC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.96, ALogP 1.73, HBA 10, HBD 3, PSA 157.6, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: GULVHNBTUFJZLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.49, ALogP 4.34, HBA 6, HBD 3, PSA 72.11, QED 0.45
Compound (SMILES): Cn1cc(Nc2nc(N[C@@H]3CCOC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: XDLRXEWNXABQCD-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.39, ALogP 1.77, HBA 9, HBD 2, PSA 113.57, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCN(C)Cc1ccc(O)cc1
InChIKey: XZNWUWXGFNBZLY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 4.08, HBA 5, HBD 1, PSA 54.7, QED 0.46
Compound (SMILES): [2H]C1([2H])CC[C@]2(C([2H])([2H])Oc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@H](F)CN12
InChIKey: SCLLZBIBSFTLIN-UTYCNVACSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCNC(=O)C(C)(C)S
InChIKey: VHNISSUREJJHQB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.49, ALogP 4, HBA 4, HBD 2, PSA 55.13, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCC(F)(F)F)ccn1
InChIKey: NGSGOYFKVYMHAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.34, ALogP 3.26, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): CC(C)n1nc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2ccccc21.O=C(O)C(=O)O
InChIKey: CXCUAXXCKFHCAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 382.51, ALogP 2.7, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3Cc2c[nH]cn2)cc1Cl
InChIKey: FFXJQRIGPNSNJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.8, ALogP 3.61, HBA 6, HBD 2, PSA 80.65, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YPQKDWRLEJFKCZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.31, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.91
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1O2
InChIKey: DHXANQGCRAVCSQ-PJQZNRQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCC(C)(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: DCKSHOASDSPSRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.54, ALogP 5.63, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccnc2)c1C
InChIKey: SWHPJXQYRIMRHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.52, ALogP 4.7, HBA 6, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1CC
InChIKey: PCCHYTAFAXFIAW-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 538.75, ALogP 5.71, HBA 5, HBD 1, PSA 61.6, QED 0.42
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)CC4)cc3)cn12
InChIKey: UIPJAQKAZCQVPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.33, ALogP 2.58, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl
InChIKey: DGYXXVVLRDGURB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 649.63, ALogP 5.91, HBA 7, HBD 3, PSA 125.17, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C(=O)O)c3ccccc32)cc1
InChIKey: HJGAYAWJPIKYFJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 391.45, ALogP 4.55, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: JWGRCCZBVPOGTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.47, ALogP 3.94, HBA 6, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1
InChIKey: NCHXPUWCNFDAKF-OAHLLOKOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.49, ALogP 2.33, HBA 7, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CNC(C)c1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: ZGISJMLTGDSYRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.43, ALogP 3.75, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H]4[C@H](OC(=O)[C@@H]4O)[C@H]3OC(C)=O)c2n1
InChIKey: HSWZGMYYPNYJGP-FSNIXKBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.76, ALogP -0.45, HBA 11, HBD 2, PSA 154.76, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)ccc1N(C)CCN(C)C
InChIKey: SYVUIZHQJAQHKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.51, ALogP 5.34, HBA 7, HBD 3, PSA 85.42, QED 0.29
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: NTFKMMZGMLEXET-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.5, ALogP 3.24, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3cccc(F)c3F)c2)ccn1
InChIKey: YFISTQHENHPDEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.42, ALogP 4.66, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ccnc(NCCN3CCN(C)CC3)n2)CC1
InChIKey: RJXMEVOEGYJKTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 616.09, ALogP 5.04, HBA 7, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C)c3)c2C)c1
InChIKey: ZWJFGYPFDPOOPW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.39, ALogP 3.15, HBA 6, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(SNCCCCCC(=O)NO)cccc12
InChIKey: IOJSHUPVMUJFRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.48, ALogP 3.57, HBA 5, HBD 3, PSA 64.6, QED 0.28
Compound (SMILES): O=C1C(NC2CCCC2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GUPSRDPUVAMCAD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 3.23, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
InChIKey: SCLLZBIBSFTLIN-VYSKJVORSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ZBWWXOROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: YZWIMDHUANZMQA-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 536.46, ALogP 2.25, HBA 10, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): COc1cc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc(OC)c1OC
InChIKey: SBBHTKBJRAVMMH-JYRVWZFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.37, ALogP 1.11, HBA 7, HBD 1, PSA 94.92, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccc(C#N)cc5)cnc4s3)cc2)CC1
InChIKey: QZAPGJZGBUIRLB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 428.52, ALogP 3.38, HBA 7, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4CC(F)(F)F)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: UZTGDXLKIYNYDB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.22, ALogP 2.77, HBA 8, HBD 1, PSA 118.47, QED 0.47
Compound (SMILES): O=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: NOKBFRMKWIPMQW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.43, ALogP 4.67, HBA 5, HBD 1, PSA 84.52, QED 0.45
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCCC2
InChIKey: AEQOQBBHDZTQQV-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 430.51, ALogP 3.08, HBA 8, HBD 0, PSA 79.44, QED 0.63
Compound (SMILES): CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PQULHBJWRQBUMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.41, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FXWMKOAMGUIHEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): CN(CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: INZAUUKXLMYOLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant MAO-B (unknown origin) by Spectrometric analysis
Measurement: IC50 = 65730 nM (pChEMBL 4.179999828338623)
Descriptors: MW 439.92, ALogP 1.89, HBA 6, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3cnc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: MYGGRYSOINDCAP-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): Nc1nc2ccccc2c2sc(CCC(F)(F)F)nc12
InChIKey: ZIHGPNYYJZEIIK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 297.31, ALogP 3.92, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: BOSAVYAEQWNFIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.65, ALogP 5.26, HBA 5, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: BJMXICGJKUALLN-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Z'LYTE assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.53, ALogP 4.53, HBA 7, HBD 1, PSA 99.16, QED 0.45
Compound (SMILES): CC(C)C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: QJANOKPCWNKQDB-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.51, ALogP 7.19, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2cc(CN[C@H](C(=O)O)C(C)O)c(OCc3cccc(C#N)c3)cc2C1=O
InChIKey: KFUYSOVWQASPQA-LAUUFCHVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PDL1 assessed as dissociation constant by MST method
Measurement: Kd = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 575.62, ALogP 4.84, HBA 7, HBD 3, PSA 139.96, QED 0.23
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CC(F)(F)C2)c1
InChIKey: FOIHPBSHQSHIIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.41, ALogP 4.38, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5OC[C@H]4C3)c(C#N)nnc12
InChIKey: PAGHJJMXITYTPR-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.41, ALogP 2.74, HBA 7, HBD 0, PSA 74.51, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1)NO
InChIKey: OJRNZGDFYZRJBM-SNAWJCMRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.36, ALogP 2.66, HBA 7, HBD 3, PSA 105.6, QED 0.37
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc3oc2c1
InChIKey: FQLVPZRKLHQVFP-MMWSJNTDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 552.49, ALogP -0.96, HBA 14, HBD 7, PSA 217.97, QED 0.19
Compound (SMILES): CN1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: VBLUJDZECBUHNJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 320.48, ALogP 3.71, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: JULZHVGPNUZSSZ-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.92, ALogP 4.72, HBA 6, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2ccccc2F)cc1
InChIKey: AXQCFBRIBMVUEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 605.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)ccc3OC)C2)cc1
InChIKey: OOAIPAGIEUZYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@@H](N)C2)n1
InChIKey: PZWKQEQSYRXWEJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.44, ALogP 3.22, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: YGGXZTBZWPUQRS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 394.48, ALogP 1.73, HBA 6, HBD 1, PSA 79.84, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccc(Cl)cn5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: UYUQHENAGOYXKE-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 451.05, ALogP 6.63, HBA 3, HBD 0, PSA 25.36, QED 0.52
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(F)c(Cl)c3)CC2)c2ccc(S(=O)(=O)[O-])cc21
InChIKey: BMNOFIWIZFZYES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1160.89
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: BHWGZPATDOVSCG-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 564.52, ALogP 3.06, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GFWURPIOGZMEAS-UHWAGTMBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1312.53
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: YOLVZOJWYFHBDZ-RCJYHZQCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 41010 nM (pChEMBL 4.389999866485596)
Descriptors: MW 529.46, ALogP 4.18, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3occ4ccccc34)c(CC(=O)O)n2C1
InChIKey: WUNYHDHBUKRWBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.46, ALogP 5.78, HBA 3, HBD 1, PSA 55.37, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(N)nccc3c2)[C@@H](C)n2nnnc2N1C
InChIKey: YGXZJHSDIIIGSV-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.39, ALogP 1.73, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): CNc1cc(Oc2cccc(NC(=O)CCl)c2)ncn1
InChIKey: KGSBXYKIYBKMOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full-length MEK4 using p38-alpha as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.73, ALogP 2.49, HBA 5, HBD 2, PSA 76.14, QED 0.83
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CN(C)C2)cc1OC
InChIKey: QKWSLFSPUHKZDG-SFHVURJKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 428.58, ALogP 1.94, HBA 8, HBD 4, PSA 108.56, QED 0.43
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N(C)C)c(C(=O)NCc3cccnc3)cc21
InChIKey: OXBZWMNEKIHBRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (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 390.45, ALogP 2.06, HBA 7, HBD 1, PSA 84.53, QED 0.56
Compound (SMILES): CCCOC(=O)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: GWYZSTCMSQTHJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 298.3, ALogP 1.68, HBA 6, HBD 1, PSA 89.87, QED 0.74
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12
InChIKey: DDDSGZFENQKDDY-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: SCIAWNGFHAHURZ-FEKJOIAMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 5170.72
Compound (SMILES): CN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O
InChIKey: FOJHTOMZWUIILB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant CDC25B (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.32, ALogP 2.03, HBA 6, HBD 1, PSA 75.44, QED 0.89
Compound (SMILES): Cc1cc(C)cc(-c2cncc(C(=O)Nc3cccc(O)c3)c2NCCCN)c1
InChIKey: NUUWLGXOHGOZLE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.49, ALogP 4.08, HBA 5, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: YOCBGMVQRJHNRU-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.59, ALogP 4.55, HBA 7, HBD 1, PSA 97.56, QED 0.38