lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: BITKQUYZUVMDIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IJTANTDZFOCBKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.47, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCOC3)c2)n1-c1ccc2ccccc2c1
InChIKey: WTYOGZPSBLDMQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: LCBNUBGZQBBNPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XMMMRYGZMVXRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: NUEDKDFHLPVYRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: UCPDQFHGSDFSKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.39, ALogP 3.35, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZRSKGCIFXQCBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.42, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccn3)c2)n1-c1ccc2ccccc2c1
InChIKey: PSUZEBSSYLZYCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3cccnc3)c2)n1-c1ccc2ccccc2c1
InChIKey: XYVNGBDEDFMYEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3nccs3)c2)n1-c1ccc2ccccc2c1
InChIKey: NDINXVZGAZZFMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.44, ALogP 3.98, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: SSWRNLLUXXNMGJ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.48, ALogP 4.95, HBA 5, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1
InChIKey: HCFNWGLCDCAOAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)C1CC1
InChIKey: LTKLQMAKAFTREX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 3.12, HBA 5, HBD 2, PSA 92.67, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: WDMFJZXLYDZRPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.43, ALogP 4.03, HBA 5, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(F)ccc2c1
InChIKey: PXOJJCCSYAVCPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1
InChIKey: IIKSDWUGCLXLNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1
InChIKey: CUTRCHHQYWQMFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.34, ALogP 4.13, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(F)c2c1
InChIKey: AQGSJPJSRCAJNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12
InChIKey: GBKQNVNYZATRQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(Cl)c2c1
InChIKey: TTXQZIOMYONUEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.89, ALogP 4.02, HBA 6, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): O=c1n(CC2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: DXTYYUXUIQZDHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.62, ALogP 5.42, HBA 7, HBD 1, PSA 73.97, QED 0.4
Compound (SMILES): O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YZJYYYWPZRYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.59, ALogP 5.35, HBA 7, HBD 1, PSA 73.97, QED 0.43
Compound (SMILES): O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: JPTYCOMKVYISJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.53, ALogP 3.8, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YPAADIPEHKVUEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.53, ALogP 4.22, HBA 8, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IOZQORJWOUBHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.58, ALogP 5.44, HBA 7, HBD 1, PSA 77.63, QED 0.35
Compound (SMILES): O=c1n(C2CCNCC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZNDOZPHFIVKNGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.58, ALogP 3.76, HBA 8, HBD 2, PSA 86, QED 0.46
Compound (SMILES): CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: XCLWYSXFGKFXNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.63, ALogP 4.5, HBA 8, HBD 1, PSA 77.21, QED 0.42
Compound (SMILES): O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: SRTMONQYBOXBGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 552.6, ALogP 5.04, HBA 8, HBD 1, PSA 77.21, QED 0.36
Compound (SMILES): COC(=O)N1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: QKJMPSJTHLLZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.61, ALogP 4.24, HBA 9, HBD 1, PSA 103.51, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: BCWJOAVBILROCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.4, ALogP 4.59, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): N#C[O-].[Na+]
InChIKey: ZVCDLGYNFYZZOK-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibition of archaeon Methanosarcina thermophila gamma-CA after 15 mins by stopped-flow/Co2 hydration assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): [Na+].[SH-]
InChIKey: HYHCSLBZRBJJCH-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibition of Methanosarcina thermophila recombinant gamma-CA by CO2 hydration assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 34.08, ALogP 0.11, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CN(C)c1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: NIZNCODILBCKNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 267.34, ALogP 2.03, HBA 5, HBD 1, PSA 78.83, QED 0.85
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1N1CCCC1)CCCC3
InChIKey: RITVMMLBCWXEQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 293.37, ALogP 2.56, HBA 5, HBD 1, PSA 78.83, QED 0.87
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1N1CCCCC1)CCCC3
InChIKey: GAZLRMJAXHIEQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.4, ALogP 2.95, HBA 5, HBD 1, PSA 78.83, QED 0.88
Compound (SMILES): C#CCNc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: VBYOUHRZXNCQNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.33, ALogP 2.01, HBA 5, HBD 2, PSA 87.62, QED 0.82
Compound (SMILES): CN(C)c1nc2nc3c(c(N)c2c(-c2ccccc2)c1C#N)CCCC3
InChIKey: LKCYVFMFRAVOAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.43, ALogP 3.7, HBA 5, HBD 1, PSA 78.83, QED 0.77
Compound (SMILES): COc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: PQCQFSDRRXOQKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 254.29, ALogP 1.97, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): CCOc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: KHRJTKKBYLOCCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.32, ALogP 2.36, HBA 5, HBD 1, PSA 84.82, QED 0.9
Compound (SMILES): COc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C#N)CCCC3
InChIKey: REKIKIBCVHTJKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 330.39, ALogP 3.64, HBA 5, HBD 1, PSA 84.82, QED 0.78
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1Cl)CCCC3
InChIKey: XJVOLELQFQHFOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.71, ALogP 2.62, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): N#Cc1c(Cl)nc2nc3c(c(N)c2c1-c1ccccc1)CCCC3
InChIKey: BYMWEAGNYQSZHG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.81, ALogP 4.28, HBA 4, HBD 1, PSA 75.59, QED 0.67
Compound (SMILES): COc1nc2nc3c(c(N)c2cc1C#N)CN(Cc1ccccc1)CC3
InChIKey: OVZKDPDAXFAGDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 2.65, HBA 6, HBD 1, PSA 88.06, QED 0.78
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2C
InChIKey: PDCRQOSNBYFZJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 352.87, ALogP 5.67, HBA 2, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)C
InChIKey: FAZOJHMTURPXLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.89, ALogP 5.85, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: HUPZROPFBRSFDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 392.93, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: VPGLREFJYMSJHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.98, ALogP 7.18, HBA 2, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UCEVLQJFQXOAPM-BAHRQEGZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 2.33, HBA 9, HBD 1, PSA 135.13, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BYMGZZQEXWAHIJ-SYCSBVGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.57, ALogP 2.96, HBA 9, HBD 1, PSA 135.13, QED 0.49
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)ccc21
InChIKey: OLZPYOIWNSDNMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.9, ALogP 4.02, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: JHZOJILVCGEIFB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): CCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: HAPYOEZQKCQEPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.98, ALogP 5.06, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): C#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: AWKVKBJHESFTRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: FVAJHBVTGUIFMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.96, ALogP 4.99, HBA 6, HBD 4, PSA 108.04, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: YRFQWNJZGSTUOR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: CXVYNVKRAHOLMU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 499.4, ALogP 5.64, HBA 6, HBD 4, PSA 108.04, QED 0.36
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: MIXZFFBSISECDQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIKey: YJFOJLPHZMITIB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.89, ALogP 4.39, HBA 6, HBD 4, PSA 108.04, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3)ncc1Cl
InChIKey: FKQKYQTXERTEMM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 512.97, ALogP 4.43, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl
InChIKey: IMUUEXXPJMRNER-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: KHBUKOVUBUJCGM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3(C)C)ncc1Cl
InChIKey: PRRFEHPXFCRKNK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 541.03, ALogP 5.17, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3
InChIKey: AJSOITFEAIHORD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.82, ALogP 3.3, HBA 5, HBD 1, PSA 78.83, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NS(=O)(=O)c2ccccc2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: BHYNYZPTCPONLZ-ASIDMNOUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.51, ALogP 0.9, HBA 6, HBD 7, PSA 194.69, QED 0.19
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O
InChIKey: CBGDCCSHOGQUSW-MDWZMJQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3c2)ccn1
InChIKey: DIISUKSMCVCTCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Nc1ncnc2sc(-c3ccncc3)nc12
InChIKey: CXVHESBKNGKION-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 229.27, ALogP 1.73, HBA 6, HBD 1, PSA 77.58, QED 0.69
Compound (SMILES): Oc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PUSDKWRYIDOGQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 212.21, ALogP 2.6, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): Nc1nc2nc(-c3ccncc3)ccn2n1
InChIKey: JQNAIAJHHOQJNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZCTHPTXYNUMPGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): O=c1[nH]cnc2cc(N3CCOCC3)ccc12
InChIKey: NBTYLMFLZWTFJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 231.25, ALogP 0.76, HBA 4, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): c1cc(N2CCOCC2)c2cn[nH]c2n1
InChIKey: PQNSEPUCIJQTJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 204.23, ALogP 0.79, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: IGJJRJBRRJIZBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 228.27, ALogP 0.99, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): Nc1ncnc2nc(N3CCOCC3)ncc12
InChIKey: NVTQTWYSTVDQFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 232.25, ALogP -0.16, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2cc(-c3ccncc3)ccc2s1
InChIKey: DLDFPMAJUXWLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccc(O)c3)cc2s1
InChIKey: RHVQMWASYJPMIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: WNIRIUAQGASKHI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 D368A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.84, ALogP 2.84, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: HMNKRXBHSQMFBU-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as potentiation of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 434.92, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: CFOAEZFHQAAHLX-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as potentiation of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.48, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cc(Br)cc(Br)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: IPBLMCOCQXORPP-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as potentiation of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 558.27, ALogP 5.96, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCNC2(CCC2)C1
InChIKey: JSEOESVFYKWYEF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 D368A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 339.8, ALogP 2.21, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: QGPLTXKBSUGMAY-TXEJJXNPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 D368A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 355.84, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: MFVUTOCLDIJSST-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DXXUCYIEDLGBND-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: YOQOMGTTZMNVAP-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 369.4, ALogP 3.39, HBA 5, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1
InChIKey: KUGWAQWUAGDMPL-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 297.34, ALogP 3.8, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: TXGWLQVCPVHGKO-GDNBJRDFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: DNXCXYIPCYQEBG-UVTDQMKNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: YXYHXIHEKLZBDJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: QSPPOHUPKZMCQN-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR DNA binding domain transfected in CHO cells co-transfected with MMTV-luciferase gene assessed as inhibition of cortisol-induced luciferase activity
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.46, ALogP 3.42, HBA 7, HBD 1, PSA 109.9, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1
InChIKey: BGSUATYDORXBCT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: OMHXOAPLNZOELY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIKey: IZFFAYAQVHNZHH-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by IMAP assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(OC(F)(F)F)cc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: CZSPPTVCJPFLSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(F)cccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPXCBJVNMQMZLE-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JVXQRIFGHAEUFO-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: cAMP Functional Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67