lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C3(C)OC4COC5N4C3OC5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JRQWLWZTKLOPSQ-ICXILOJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.65, ALogP 1.37, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)cc1
InChIKey: KMGGXLVAMCCVAX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.27, ALogP 3.88, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNCC3)nc12
InChIKey: TVMZZSJLZWCJEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.38, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYHBCLVDDXPZFW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 562.58, ALogP 3.13, HBA 11, HBD 0, PSA 111.39, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)Nc4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: LTZPXHKJLWIAKG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.42, ALogP 4.78, HBA 7, HBD 3, PSA 86.52, QED 0.49
Compound (SMILES): N#Cc1cc(F)ccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RLSWQRFLPHJKKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: MAXPGZIREDSCQL-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.52, ALogP 2.87, HBA 9, HBD 0, PSA 92.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: ZUZUJKKLMIJGDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 341.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.36, ALogP 4.56, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(CCCCCCCC(=O)NO)CC4)c(F)cc2c3=O)cc1.Cl
InChIKey: LVHIQYGIJSRTAN-XVBNZNTOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells incubated for 50 mins by Glo- luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 661.82, ALogP 4.13, HBA 9, HBD 3, PSA 123.04, QED 0.13
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MMBWNRPIMMTKAO-RMKNXTFCSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 63210 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.48, ALogP 3.59, HBA 8, HBD 2, PSA 106.98, QED 0.24
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccccc3CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FIPGSBWOMGALGM-WPTGWSDQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 2159.55
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MBFRACIBROUAEV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 32310 nM (pChEMBL 4.489999771118164)
Descriptors: MW 527.6, ALogP 4.46, HBA 9, HBD 3, PSA 136.08, QED 0.13
Compound (SMILES): COc1cc(-c2nc(-c3nnc(CCCCC(=O)NO)o3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: RJYURYWSGJNWRR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.54, ALogP 4.68, HBA 9, HBD 3, PSA 144.62, QED 0.14
Compound (SMILES): CC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIKey: ICJRFPZBMMQAPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Displacement of [3H] labeled-N-(4-Fluorophenyl)-3-(4-(4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)pyridin-3-yl)phenyl)oxetane-3-carboxamide from human IDO1 assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 474.45, ALogP 5.04, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
InChIKey: VLSSRXAUNKQKKE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human p300 bromodomain (A1040 to G1161 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.42, ALogP 3.13, HBA 7, HBD 3, PSA 108.86, QED 0.43
Compound (SMILES): O=C(NCCO)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1
InChIKey: GKOFSDREONKYIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncc1C#N
InChIKey: AXDZSJQRHYIUDG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 498.54, ALogP 2.49, HBA 9, HBD 1, PSA 124.06, QED 0.36
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIKey: IRYAGFJMRZLHGE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 292.31, ALogP 2.62, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=c1cc(C2CC2)[nH]c(=O)[nH]1
InChIKey: ABHXYFPEQCXJJJ-UHFFFAOYSA-N
Target: YTH domain-containing family protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z739
Assay: Binding affinity to GST-tagged YTHDF3 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 218000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 152.15, ALogP -0.06, HBA 2, HBD 2, PSA 65.72, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: JKAUEJKKIQTCJJ-MDZDMXLPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 320.35, ALogP 2.28, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C[C@@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: NVIDCSSIOTZCLS-CJNGLKHVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.62
Compound (SMILES): O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)cc1
InChIKey: QIXCKSONTDMMTH-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.47, ALogP 1.57, HBA 9, HBD 4, PSA 149.27, QED 0.24
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl
InChIKey: MQJIBWCCRRCRNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [32P]S1P from human recombinant S1PR4 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): N#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DTDJOUMUGFQFTJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.88, ALogP 3.87, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CCc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: URZFDLKDKFIRGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 422.49, ALogP 3.93, HBA 7, HBD 2, PSA 111.03, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
InChIKey: FFMOPKLRQAOMEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.05, ALogP 4.18, HBA 9, HBD 4, PSA 145, QED 0.24
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MTOLIKLMRZKDQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C 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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.75, ALogP 2.85, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SZCLBSHELXLOEC-OXOGCWQMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2969.59
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: XIPMIAQFOCCQEU-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.54, ALogP 3.58, HBA 8, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(OC)c1.Cl
InChIKey: UZUPBDVDHKDGQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C 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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): Cc1nc(-c2cnc(NC3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: XUJIISUKTLKCLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 443.51, ALogP 4.08, HBA 8, HBD 2, PSA 110.61, QED 0.46
Compound (SMILES): c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2
InChIKey: ADDFHWGEAOKELS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: ILPWEAHQRAWJIU-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.48, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DZZXXJLXJQWTGY-WFXMLNOXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3 (Tyr18 to Cys477 residues ) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.1, ALogP 1.14, HBA 7, HBD 6, PSA 213.86, QED 0.15
Compound (SMILES): C=CC(=O)N[C@H]1CCCC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: RJGCYKPVGXIOBM-CAYVGHNUSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.39, ALogP 5.43, HBA 5, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: HHQQLOULHKYQJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 266.85 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.57
Compound (SMILES): CCCCCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: OMCHHLIXQNKLTG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.58, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): FC(F)(F)Oc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNTJYGUEEBOGIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 4076 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.52, ALogP 5.39, HBA 5, HBD 2, PSA 84.41, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YUDJFSRXZHYHCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by fluorescence polarization assay
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 325.41, ALogP 2.12, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1
InChIKey: OJUWVNWEQOIPOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 237.25, ALogP 1.27, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCC3)ccc12
InChIKey: KIMPACVVSQUMHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 260.29, ALogP 1.79, HBA 3, HBD 2, PSA 74.95, QED 0.88
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C)c(OC)c1C
InChIKey: GQIPLMKRGZCNHM-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 501.59, ALogP 3.24, HBA 8, HBD 1, PSA 100.27, QED 0.36
Compound (SMILES): CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O
InChIKey: IMFVZYLIKDQVRH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 478.56, ALogP 0.96, HBA 12, HBD 2, PSA 145.36, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HYEWQOQZANKATO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.37, ALogP 2.72, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)(C#N)C(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: KPBHPWFZPIPDGP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.52, ALogP 3.11, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC
InChIKey: PSFFAYDLGJLXAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.43, ALogP 3.73, HBA 9, HBD 3, PSA 123.53, QED 0.41
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NNCC)cc1)C(=O)Nc1ccccc1
InChIKey: SMSQNJXFQKRJOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 368.48, ALogP 3.78, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: YTFKSJGHUQOYOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 4.3, HBA 6, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NC(C)(C)C)cn1
InChIKey: NCUHRUDZAOKECU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in African green monkey COS-7 cells measured as gene transcription level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.9, ALogP 4.73, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: USBWBRLHRGYCPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 229.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.62, ALogP 4.89, HBA 6, HBD 2, PSA 105.36, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C[C@H](CO)N[C@@H]2c1cc(F)cc(Cl)c1
InChIKey: UOCQJHUNCIRIPU-NVXWUHKLSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.76, ALogP 2.95, HBA 3, HBD 2, PSA 56.05, QED 0.9
Compound (SMILES): O=C(NO)c1cccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: QPBAKYKWDPVPBO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.36, ALogP 2.85, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIKey: FAKQXUSMRNQDHM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 559.09, ALogP 5.59, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)COC1
InChIKey: KTZHBUHZJXHRMG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Displacement of [3H] labeled-N-(4-Fluorophenyl)-3-(4-(4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)pyridin-3-yl)phenyl)oxetane-3-carboxamide from human IDO1 assessed as dissociation constant by radioligand binding assay
Measurement: Kd = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 446.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): NC(=S)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: IHAPRJBOWKJZEK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)[Tyrosy1-3,5-]-DELTORPHIN II from Sprague-Dawley rat brain membrane delta opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447, ALogP 3.89, HBA 5, HBD 2, PSA 75.79, QED 0.36
Compound (SMILES): CCCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: AXNBPJBIFWNNOJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RANHYVDDWVKRSF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): Nc1nsc(-c2ccccc2)n1
InChIKey: WOZDQVLZCXNJPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UVMTWKPGUFPPSP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CO[C@@H]1[C@H](O)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC1(F)F
InChIKey: OXCAPCKBQKXXCL-JJMBJGOUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 590.7, ALogP 3.59, HBA 10, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): O=C(CCCCC/C=C\c1csc(Br)n1)NO
InChIKey: WLRUIAIHXAKVSH-XQRVVYSFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his6/FLAG-tagged human recombinant HDAC3 (1 to 2383 residues) expressed in Sf9 insect cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.22, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)NC12CCC(O)(CC1)CC2
InChIKey: RIGIHWPKCOSNDD-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of wild type ALK1 (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.12, ALogP 3.24, HBA 8, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: QXISDVIVHXPSKW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 229.28, ALogP 2.21, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CSc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: IKCSRQYZULOBDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 572.82, ALogP 6.46, HBA 7, HBD 1, PSA 80.47, QED 0.14
Compound (SMILES): Cc1nc(-c2cnc(NC(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UREZAFQRYNPCHA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 417.47, ALogP 3.55, HBA 8, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cc(F)ccc4F)CC3)nc12
InChIKey: KEEWNRZJJWZGPB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 4.03, HBA 5, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccn12
InChIKey: HPCHKTZCFMXPGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.51, ALogP 3.9, HBA 6, HBD 0, PSA 45.78, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ZLVODBUBXKSGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.75, HBA 6, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1
InChIKey: PZWSKESWDIFAFK-MUKMJDFVSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 473.58, ALogP 2.71, HBA 6, HBD 2, PSA 100.26, QED 0.63
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CCC4(CCN(C(=O)[C@@H]5CC5(F)F)CC4)C3)n2n1)C1CC1
InChIKey: QEDMOQUVDLNINX-HOTGVXAUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: NNWKRTWKYDLFJC-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 2576 nM (pChEMBL 5.590000152587891)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)c1
InChIKey: LIDMFHVHDPNICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 365.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.46, ALogP 4.82, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc3)n2)cc(OC)c1OC
InChIKey: AJDJSFFTJNNUFB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 608.68, ALogP 6.15, HBA 9, HBD 3, PSA 141.87, QED 0.13
Compound (SMILES): Cn1c(-c2ccc(B(O)O)cc2)nc2ccccc21
InChIKey: DVHDXLMKJCKBOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 252.08
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JUOKIFQCAPGRNU-PFCIVCCVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 710.79, ALogP 0.34, HBA 9, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccc2ccccc2c1
InChIKey: QJXJAZDQYJAZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2cccc(C(F)(F)F)c2)CC1
InChIKey: AQUFNTHIVYHWCM-UHFFFAOYSA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.89, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN(C)C)NCN=C2Nc1ccc(Br)cc1F
InChIKey: RMZISWVBRKVMOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.4, ALogP 3.01, HBA 7, HBD 4, PSA 107.09, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VWGUDCZFROGMQD-KAQYDFQUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 3249.68
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MKSMWLWYNATSCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.41, ALogP 1.58, HBA 6, HBD 2, PSA 124.56, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): O=C1NC(Nc2ccc(N3CCCCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LZEXMGAAHJOEIB-PDGQHHTCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.44, ALogP 3.34, HBA 6, HBD 2, PSA 75.19, QED 0.79
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(Br)CCC2(C)C
InChIKey: QMRZPZKSYYANCE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.25, ALogP 5.14, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): CC(C)OCCOc1ncc(Oc2ccc3c(c2)B(O)OC3)cc1C#N
InChIKey: BIUFOQRGPOVIHK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Displacement of [3H]-cAMP from full-length recombinant human PDE4C1 by fluorescence polarisation assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.17
Compound (SMILES): COC1CCC(NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)CC(=O)N4)[C@H]3C[C@H]32)c2ccc(Cl)cc2)CC1
InChIKey: WZXPKDANYCNRFJ-HRZJXZCXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 553.11, ALogP 3.7, HBA 7, HBD 2, PSA 99.69, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: DVRAIMWRJSFRQD-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.79, ALogP 6.93, HBA 5, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): CCOCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XERHAZVFWYDZTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 371.44, ALogP 1.73, HBA 8, HBD 2, PSA 120.61, QED 0.54
Compound (SMILES): C#CCN(C)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1Cl
InChIKey: JSUJNAHTGOZZMM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (379 to 382 residues) using RHKKAc fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): Cc1c(Br)cn(CCCc2cn(CCCCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: XKLDAFLDOWXEFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation at 50 nM incubated for 90 mins in presence of EC-21a by HitHunter chemiluminescence based assay relative to CP55,940
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 831.69, ALogP 7.61, HBA 9, HBD 2, PSA 132.91, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C3COC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: GQPMKRNRNTWESI-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.52, ALogP 5.93, HBA 8, HBD 3, PSA 107.64, QED 0.2
Compound (SMILES): CCCN(CCC)c1ccc(/C=C/c2cc[n+](OCC)c3ccccc23)cc1.[Cl-]
InChIKey: TXOWSNYIKVXUJA-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) monomer
Measurement: Kd = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 375.54, ALogP 5.37, HBA 2, HBD 0, PSA 16.35, QED 0.47