lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: DLFJDTZVMJKBQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.3, ALogP 3.47, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): O=c1cc(N2CCOC(CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: PCCNUJFGAYAVOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.27, ALogP 2.05, HBA 7, HBD 1, PSA 72, QED 0.71
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4=CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: JLRLJOUKICPOHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.38, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UAYQMCWGQUVLNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 391.39, ALogP 3.77, HBA 5, HBD 0, PSA 48.53, QED 0.68
Compound (SMILES): O=c1cc(N2CCSCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KVJAJXLSHRNNLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 395.32, ALogP 3.4, HBA 6, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc([C@H](C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Fc1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: QCFXPMWONHBKIA-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 238.26, ALogP 4.06, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OPUZFNDUUCKCHZ-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 234.3, ALogP 4.23, HBA 1, HBD 1, PSA 28.15, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: FYGLYZANQPDFJP-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 288.27, ALogP 4.94, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Fc1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XGUIKMHWDMASHL-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 328.39, ALogP 5.58, HBA 2, HBD 0, PSA 17.29, QED 0.44
Compound (SMILES): Cc1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: HJXBXPDZKDUCRG-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 324.43, ALogP 5.75, HBA 2, HBD 0, PSA 17.29, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: BNCFCRFSSOMQLQ-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 378.4, ALogP 6.46, HBA 2, HBD 0, PSA 17.29, QED 0.36
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(F)cc2)c2ccccc21
InChIKey: CCRRXQOCINWOLN-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 5.22, HBA 3, HBD 0, PSA 34.36, QED 0.47
Compound (SMILES): Cc1ccc(/N=C/c2cn(C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: RHVGWXKMQNCFMA-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.41, ALogP 5.39, HBA 3, HBD 0, PSA 34.36, QED 0.46
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: XCIQNUJEBFSMTN-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.38, ALogP 6.1, HBA 3, HBD 0, PSA 34.36, QED 0.39
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(Cl)cc2)c2ccccc21
InChIKey: HABQUBUTFCPPRO-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by enzyme immuno assay
Measurement: IC50 = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 358.83, ALogP 5.73, HBA 3, HBD 0, PSA 34.36, QED 0.43
Compound (SMILES): COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)n1
InChIKey: CGQHPAPFNIXIEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as incorporation of biotin-dUTP into poly(rA)-oligo(dT)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 457.58, ALogP 4.5, HBA 8, HBD 2, PSA 98.99, QED 0.54
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12
InChIKey: DLSARYQIXLUYAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.44, ALogP 3.74, HBA 5, HBD 3, PSA 121.15, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(Cc5ccccc5)nc34)cc2)cc1
InChIKey: RTNMCXPSBQOACA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.65, ALogP 4.94, HBA 5, HBD 4, PSA 124.18, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1
InChIKey: GEWUFOXOPUAMSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.55, ALogP 3.2, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccc(NS(C)(=O)=O)cc3)ccc(O)c2[nH]1
InChIKey: YQFMDEQJNMWCRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.45, ALogP 1.92, HBA 5, HBD 4, PSA 124.18, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1
InChIKey: KZJVBTYHGQRVEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.49, ALogP 2.49, HBA 5, HBD 4, PSA 124.18, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CCCC4)nc23)cc1
InChIKey: OSGOEXDFPUYQTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.54, ALogP 3.27, HBA 5, HBD 4, PSA 124.18, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1
InChIKey: OPQPTLILQCWIHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.97, ALogP 3.93, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4F)nc23)cc1
InChIKey: KWPUTHKODDYGAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.5, ALogP 3.56, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: JTQQGQJIOVUSHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.51, ALogP 3.42, HBA 5, HBD 4, PSA 124.18, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1
InChIKey: AVYXLODEVMHRIU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.96, ALogP 4.07, HBA 5, HBD 4, PSA 124.18, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1
InChIKey: CZFKMQKYDMPGNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.51, ALogP 2.67, HBA 6, HBD 4, PSA 137.07, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1
InChIKey: KTMJNXVUTAIOBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.61, ALogP 5.16, HBA 5, HBD 4, PSA 124.18, QED 0.21
Compound (SMILES): O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1
InChIKey: VBXXIIUXGXMRCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.92, ALogP 4.41, HBA 5, HBD 4, PSA 124.54, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIKey: MYNYLDGDHJFMCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.3, ALogP 4.26, HBA 5, HBD 3, PSA 95.83, QED 0.4
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIKey: BFVDVXCPMOHDSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.19, ALogP 5.57, HBA 5, HBD 3, PSA 95.83, QED 0.3
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12
InChIKey: LIGIIYFIBGCDCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.84, ALogP 3.74, HBA 5, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1
InChIKey: LACCCLQSCUIPJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.46, ALogP 3.32, HBA 6, HBD 3, PSA 95.83, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1
InChIKey: QDFXOCRBJHKAQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.63, ALogP 3.75, HBA 6, HBD 3, PSA 101.56, QED 0.36
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: RAUHCGOPQCCBOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.32, ALogP 4.32, HBA 6, HBD 3, PSA 95.83, QED 0.39
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12
InChIKey: HGSDLYGGJSEMFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.26, ALogP 3.85, HBA 6, HBD 3, PSA 108.97, QED 0.41
Compound (SMILES): Cc1cccn2c(NC3CCCCC3)c(-c3ccc(F)cc3)nc12
InChIKey: FZRWAPCBKUEMEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.42, ALogP 5.19, HBA 3, HBD 1, PSA 29.33, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)c(NC3CCCCC3)n2c1
InChIKey: GVFAVXZTDKXHJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.42, ALogP 4.96, HBA 5, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccc(N(C)C)cc3)c(NC3CCCCC3)n2c1
InChIKey: FCUOVHYMWRJGNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.49, ALogP 5.12, HBA 4, HBD 1, PSA 32.57, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3cc(C)ccn3c2NC2CCCC2)cc1
InChIKey: LFUWQHOSVGSGGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.43, ALogP 4.97, HBA 3, HBD 1, PSA 29.33, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)c(NC3CCCCC3)n2c1
InChIKey: XHXUSKGTMYPQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.42, ALogP 4.76, HBA 4, HBD 2, PSA 49.56, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(NC3CCCCC3)n2c1
InChIKey: ARTIMRDZLIRIGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.42, ALogP 4.76, HBA 4, HBD 2, PSA 49.56, QED 0.73
Compound (SMILES): Oc1ccc(-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1
InChIKey: HUDNRQCBCHUNHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.29, ALogP 5.21, HBA 4, HBD 2, PSA 49.56, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1
InChIKey: VYZMYGNLFOTRQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.45, ALogP 5.06, HBA 4, HBD 1, PSA 38.56, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1)c1cccs1
InChIKey: NINQBDFAFZBRJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.55, ALogP 6.06, HBA 5, HBD 2, PSA 58.43, QED 0.42
Compound (SMILES): CCOc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NC3CCCCC3)cc2c1
InChIKey: BLSFZWWBJCEZAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.53, ALogP 5.29, HBA 5, HBD 2, PSA 71.42, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)cc1
InChIKey: ZJLDMNIEWUCZQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.91, ALogP 5.47, HBA 4, HBD 1, PSA 32.57, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: ITCJJNJMYCQGTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.69
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: OCPYTGAMKYQMKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.95, ALogP 5.24, HBA 5, HBD 1, PSA 41.8, QED 0.64
Compound (SMILES): Brc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: FSEIQOBMIQHBFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.4, ALogP 5.35, HBA 5, HBD 1, PSA 41.8, QED 0.58
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: YHLCSPQXIWZBRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.5, ALogP 4.58, HBA 5, HBD 1, PSA 41.8, QED 0.72
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCCCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: CYZCTDZJYYJZCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.98, ALogP 6.39, HBA 4, HBD 1, PSA 32.57, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)cc2)CC1
InChIKey: HHYPLRPCCNZEPC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.08, ALogP 6.46, HBA 6, HBD 1, PSA 62.11, QED 0.44
Compound (SMILES): c1cnc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: GRTTYDAVEXPIIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cnn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: TXBZSAMCQWEJGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: FXJIJYLUBIEQSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2s1
InChIKey: ULCHJALZVCDNEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.53, ALogP 4.64, HBA 6, HBD 1, PSA 41.8, QED 0.71
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)n(CC3CCCCC3)c2c1
InChIKey: NJRFDPRELYWIJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.96, ALogP 5.77, HBA 4, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Cl)cc3n2CC2CCCCC2)cc1
InChIKey: LJLZXVXZYIAWHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.92, ALogP 6, HBA 3, HBD 0, PSA 21.06, QED 0.56
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccccc2)=N1
InChIKey: ZJSPQEYXVVTWGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.41, ALogP 3.47, HBA 4, HBD 0, PSA 45.03, QED 0.85
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)=N1
InChIKey: QVXSGBCTYAQMEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 339.4, ALogP 3.61, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: SDGNMBQUZIXYSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.85, ALogP 4.12, HBA 4, HBD 0, PSA 45.03, QED 0.81
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)=N1
InChIKey: VZUOXKTTZJFLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 400.3, ALogP 4.23, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: VJEUAMRGXUPVET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.43, ALogP 3.78, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: CZGCQVKQPNVWSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.43, ALogP 3.48, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccccc2)=N1
InChIKey: RSCOISQCBWSURO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.4, ALogP 3.61, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: SCKMFGVJIOSCPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.39, ALogP 3.75, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: DFNFUUKHJCBGNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.84, ALogP 4.26, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: HLYYORUNLXZMBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 418.29, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: YIDKQMAIVFRLMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: RWZFERBECCSPBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 369.42, ALogP 3.61, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)=N1
InChIKey: VTXQTIHBNGSDQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.85, ALogP 4.12, HBA 4, HBD 0, PSA 45.03, QED 0.81
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: QPWGGZYRDAMYQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.84, ALogP 4.26, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: SUNYHTNCCXSBQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.3, ALogP 4.77, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: BCGJQZHTJZOQHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.75, ALogP 4.88, HBA 4, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: XGYONXNDSMGIDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.88, ALogP 4.43, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: BGGNHDDNOKPDMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.88, ALogP 4.13, HBA 5, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)=N1
InChIKey: ILHWBBJDMDWNNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.3, ALogP 4.23, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: QJDZBJMJPZWLKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.29, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: UJDNKFDRJWNSEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.75, ALogP 4.88, HBA 4, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): O=C1CNC(=S)N1
InChIKey: UGWULZWUXSCWPX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b in presence of varying glucose-1-phosphate levels and NADP
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 116.14, ALogP -1.01, HBA 2, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): O=C1NC(=S)SC1Cc1ccccc1
InChIKey: HEFVAMUJRPNDFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 223.32, ALogP 1.75, HBA 3, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCC3)cc2)cn[nH]1
InChIKey: ZSXVTCQOHADCFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(C)c(=O)c2)cc1
InChIKey: QJAUWCVZCCDKQC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1ncc(-c2ccc(OCCCN3CCCCC3)cc2)cc1=O
InChIKey: IQDHHFRBYSXXIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1ncc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1=O
InChIKey: FSIKVHPOLUUBDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 341.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CC(C)C(O)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
InChIKey: JWLAXWHEGORTMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.58, ALogP 5.03, HBA 6, HBD 1, PSA 65.63, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIKey: JLZWCVOAWTVCQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.53, ALogP 4.3, HBA 6, HBD 1, PSA 74.5, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)c1
InChIKey: XWICHVTVSMTBJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.45, ALogP 5.06, HBA 4, HBD 1, PSA 38.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OC
InChIKey: KMEYZQWIGFUXKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.48, ALogP 5.07, HBA 5, HBD 1, PSA 47.79, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3cccc(Oc4ccccc4)c3)c(NC3CCCCC3)n2c1
InChIKey: OFGQLONBOFCMBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.52, ALogP 6.85, HBA 4, HBD 1, PSA 38.56, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: YZXBPEQVXMNLQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.55, ALogP 6.63, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccc(Oc4ccccc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: XITSTCZDUMMNGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.52, ALogP 6.85, HBA 4, HBD 1, PSA 38.56, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3cccc(OCc4ccccc4)c3)c(NC3CCCCC3)n2c1
InChIKey: WYVIKBWDIHMCJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.55, ALogP 6.63, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): C=Cc1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: FOLMOEKFBMVMTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.42, ALogP 3.32, HBA 5, HBD 0, PSA 45.4, QED 0.87
Compound (SMILES): CC(=O)Nc1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: GNUNDOYXOPYINC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 343.43, ALogP 2.64, HBA 6, HBD 1, PSA 74.5, QED 0.92
Compound (SMILES): C[C@@H]1CCCN1c1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: FIBCKBJLDCWYKE-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.51, ALogP 3.67, HBA 6, HBD 0, PSA 48.64, QED 0.82
Compound (SMILES): c1ccc2c(c1)CN(c1cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c1)C2
InChIKey: DYQQSERULJYPMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.53, ALogP 4.2, HBA 6, HBD 0, PSA 48.64, QED 0.65
Compound (SMILES): c1cnc(N2CCC(c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)CC2)nc1
InChIKey: FHJDGFVSOIUJCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 447.59, ALogP 3.85, HBA 8, HBD 0, PSA 74.42, QED 0.6
Compound (SMILES): OCc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
InChIKey: FBDFGWZOKJBJMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.5, ALogP 3.84, HBA 6, HBD 1, PSA 65.63, QED 0.73
Compound (SMILES): CC(=O)Nc1ccccc1-c1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: UVRSNTWWFLTVDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.53, ALogP 4.3, HBA 6, HBD 1, PSA 74.5, QED 0.68