lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)no1
InChIKey: DHGWYBBUILQBHX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.11, ALogP 2.79, HBA 5, HBD 1, PSA 84.67, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: HNXMFENKDNAZDD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.27, ALogP 3.57, HBA 5, HBD 1, PSA 89.02, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
InChIKey: AYEXGLOHSIPFQZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)ncn1
InChIKey: HAWXZJKGSRBSAI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 234.64, ALogP 2.5, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2cc(Cl)cc(Cl)c2)ncn1
InChIKey: OLCCEYKNRNRJNZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2cccc(F)c2)ncn1
InChIKey: ZGXPPUYTEIKGNT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 218.19, ALogP 1.98, HBA 3, HBD 1, PSA 63.08, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(Cl)c2)ncn1
InChIKey: BGDKIMDTKMFAFC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(F)c2)ncn1
InChIKey: LNZXPHYFMZYUJV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2F)ncn1
InChIKey: IZZVCQGMXWJWJN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
InChIKey: LCWISMLAGSYMOD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ncn1
InChIKey: UCSDZWHRNJQLJC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2F)ncn1
InChIKey: RCATYXYYQZQIQM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIKey: BVOLUGUYUAIQGU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.64, ALogP 3.51, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIKey: QEKAGOZEALANAT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.19, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: PPQIJZKRSVUPGL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.19, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): Cc1cccc(-c2cc(C(=O)O)ncn2)c1
InChIKey: CTNCLRFUKCAHBY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 214.22, ALogP 2.15, HBA 3, HBD 1, PSA 63.08, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ncn1
InChIKey: APXXWDOJQAHCGR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.18, ALogP 3, HBA 3, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: DFJNJNRBWMZOFO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 248.67, ALogP 2.8, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1F
InChIKey: FMYASDAPHJQSDM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 232.21, ALogP 2.29, HBA 3, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): COc1cc(-c2cc(C(=O)O)ncn2)ccc1Cl
InChIKey: KAPFCJYSHMMHHG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.67, ALogP 2.5, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(OCCN3CCOCC3)c2)ncn1
InChIKey: NVYKQTWKISDDHB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 2.21, HBA 6, HBD 1, PSA 84.78, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCCN3CCOCC3)c(Cl)c2)ncn1
InChIKey: XNUYBIMWGBGSPN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.8, ALogP 2.21, HBA 6, HBD 1, PSA 84.78, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)c(Cl)c2)ncn1
InChIKey: KYPSKXAYQTYOFI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.75, ALogP 3.1, HBA 4, HBD 1, PSA 66.32, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1
InChIKey: HSGCDKCENGBLPX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.64, ALogP 3.39, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: PWFZXYHXMKUNLH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.67, ALogP 2.5, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: WWIJIMDOMQMPAS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 292.72, ALogP 3.28, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
InChIKey: UPKQDTLLVVTZQT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCC3CC3)c(Cl)c2)ncn1
InChIKey: FHITUBQLEKRUQU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 304.73, ALogP 3.28, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc3occc3c2)ncn1
InChIKey: ZISAHTKVUXISJE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 240.22, ALogP 2.59, HBA 4, HBD 1, PSA 76.22, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CCC3)c(Cl)c2)ncn1
InChIKey: JAJUIFDFFNEPOK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.73, ALogP 3.43, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1
InChIKey: NGKACHWJHFFNLF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.71, ALogP 2.27, HBA 5, HBD 1, PSA 81.54, QED 0.93
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CCCC3)c(Cl)c2)ncn1
InChIKey: MUQRMMDWZTUCAE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.76, ALogP 3.82, HBA 4, HBD 1, PSA 72.31, QED 0.93
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-BQBZGAKWSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1OC
InChIKey: OTMNCEWWUNZMED-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WNEPEXKJOSFVIB-USCFJTHQSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of C3 cleavage in human serum assessed as reduction in C5b-9 formation compound preincubated for 15 mins measured 1 hr post LPS stimulation by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1754.04
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)CC2
InChIKey: OCKDTDFLJPUWIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 aa) (unknown origin) after 90 mins by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.95, ALogP 3.35, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 aa) (unknown origin) after 90 mins by HTRF assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cn1ncc2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VIEYRTKHMAJVMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.89, ALogP 3.4, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DSJLYDGCBXUTCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HTLPVYXAOHAAIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CFKIDVSIVXEAHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.94, ALogP 4.16, HBA 6, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: YPPFBBFBBIOYGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: UHDLRSYRMVRGIY-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(Nc1cc(F)ccc1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: MDHQZDJGSZVTDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: IVYAIBQEVNDQHZ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ADQKWHMLZWYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: AVJHOQVVSKUYKV-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XJSKZRBOYRXUSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): COc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: PKOQQRKDYMICGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.51, ALogP 3.65, HBA 7, HBD 1, PSA 84.25, QED 0.59
Compound (SMILES): CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHLDYNXCKWYMLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.39, ALogP 4.81, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ODGKMAMTCROCJI-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NELIWFYNFRAAFX-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: COYPNKZCINCUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: IKOMEEOWOYEDAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.53, ALogP 3.8, HBA 7, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ZSSRTWRLQWTKMG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.5, ALogP 3.15, HBA 7, HBD 2, PSA 95.25, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VWTYNLODLZUBHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.53, ALogP 4.56, HBA 6, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NEJMTWJKPMUVTN-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.49, ALogP 3.93, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LSWRDSWKOXNBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 483.52, ALogP 4.32, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QAIOJDJCHIQGCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.54, ALogP 4.71, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HANNCOPSXXARJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.51, ALogP 3.55, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHMBIMDLAGQBLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.54
Compound (SMILES): CNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JPRUSXLWICAZQV-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.45, ALogP 3.44, HBA 6, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): CCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: BHDAOCAOTBBVOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.48, ALogP 3.83, HBA 6, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): COCCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: OVRXDSQQCRJQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.5, ALogP 3.46, HBA 7, HBD 2, PSA 93.04, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: LXCSAPOGAXFOIJ-LSDHHAIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
InChIKey: LXCSAPOGAXFOIJ-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc(CNc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: SKJQTAKRMQWQSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.45, ALogP 3.22, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cc(CN(C)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: NWMAIWLSPZJKEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.23, QED 0.59
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: YZPXOELSBMGYGO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.5, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: WKBARHXLSQPDRQ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.46, ALogP 3.75, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: WFEKZUTYCXQXCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.54, ALogP 4.34, HBA 6, HBD 0, PSA 66.23, QED 0.52
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: HULWHZOGNQAZMZ-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 501.53, ALogP 3.17, HBA 7, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@H](c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: UOZWDNWNBWHNIU-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.57, ALogP 3.7, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1
InChIKey: OYDUHWONWXSSKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 406.51, ALogP 6.1, HBA 3, HBD 2, PSA 60.74, QED 0.4
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\sc(-c2ccccc2)nn1-c1ccccc1
InChIKey: WAZQZUKFUKNEKL-JCUPVDEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 507.62, ALogP 7.43, HBA 6, HBD 0, PSA 66.86, QED 0.24
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: JNXSRIBCMFBWQH-PNOGMODKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 473.56, ALogP 5.97, HBA 7, HBD 0, PSA 83.93, QED 0.29
Compound (SMILES): CC(=O)c1nn(-c2ccc(C)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: UXQSYEMBOCWAPY-OVXWJCGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 487.59, ALogP 6.28, HBA 7, HBD 0, PSA 83.93, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(C)=O)s/c2=N\c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1
InChIKey: MMZFKZNZCTZUIN-OVXWJCGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 503.59, ALogP 5.98, HBA 8, HBD 0, PSA 93.16, QED 0.27
Compound (SMILES): CC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: KFHXCPKIEIFGSG-BLCKFSMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 508.01, ALogP 6.62, HBA 7, HBD 0, PSA 83.93, QED 0.25
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: NIYZRKBUYQUHIE-OVXWJCGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 503.59, ALogP 5.94, HBA 8, HBD 0, PSA 93.16, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: LRUHRKCZDOABCX-MEIHLTSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.61, ALogP 6.25, HBA 8, HBD 0, PSA 93.16, QED 0.25
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: JGTMSYMVZMHRFM-IYOYZZHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 538.03, ALogP 6.6, HBA 8, HBD 0, PSA 93.16, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\sc(C(=O)Nc2ccccc2)nn1-c1ccccc1
InChIKey: MSHUXGYAAIRFBT-FJSCPDHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 550.65, ALogP 7.02, HBA 7, HBD 1, PSA 95.96, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\SCC(=O)N1c1ccccc1
InChIKey: MQAYCYSVHQWNLG-IKPAITLHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 446.54, ALogP 6.05, HBA 5, HBD 0, PSA 69.35, QED 0.38
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\scc(-c2ccccc2)n1-c1ccccc1
InChIKey: LTMPUKMGBHZAON-NECWGFRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.63, ALogP 8.04, HBA 5, HBD 0, PSA 53.97, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\S/C(=C2\SC(c3ccccc3)=NN2c2ccccc2)C(=O)N1c1ccccc1
InChIKey: SCHIIRQTEORACW-LJOSIOFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 682.83, ALogP 9.84, HBA 8, HBD 0, PSA 84.95, QED 0.16
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C2/S/C(=N\c3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)N(c3ccccc3)C2=O)S1
InChIKey: ZJJMMLPXSVHEQZ-LSNHULEUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 648.77, ALogP 8.38, HBA 9, HBD 0, PSA 102.02, QED 0.17
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)/C(=C2/S/C(=N\c3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)N(c3ccccc3)C2=O)S1
InChIKey: LAMALCQTXJRVAI-CAYWCQQVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 678.8, ALogP 8.35, HBA 10, HBD 0, PSA 111.25, QED 0.12
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\S/C(=C2\SC(C(=O)Nc3ccccc3)=NN2c2ccccc2)C(=O)N1c1ccccc1
InChIKey: JEBMKNXIQQCZRI-FPYCXTFDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 725.86, ALogP 9.43, HBA 9, HBD 1, PSA 114.05, QED 0.16
Compound (SMILES): COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc1OC
InChIKey: MXBFRKBFPMDGTP-SFHVURJKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.48, ALogP 3.83, HBA 7, HBD 1, PSA 77.22, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: ZVPJBYZIHCWVQP-DSPMFFIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 834.86, ALogP 3.78, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: JREBGRHWCUPUKA-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 698.87, ALogP 1.75, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: NYBRMXDKXYPGRK-DSPMFFIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 835.85, ALogP 3.97, HBA 7, HBD 6, PSA 200.19, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: WWUPAOQRBLVDHW-DSPMFFIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 699.85, ALogP 1.93, HBA 7, HBD 6, PSA 200.19, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: DXDAOPRJHIBOSF-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 684.84, ALogP 1.36, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccc(Br)cc2)c2noc(=O)n21
InChIKey: HXZWMRQMVOIXHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.21, ALogP 3.94, HBA 6, HBD 0, PSA 57.26, QED 0.75
Compound (SMILES): CCOC1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: OAMJWPLGTPOCHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.27, ALogP 3.93, HBA 6, HBD 0, PSA 57.26, QED 0.66
Compound (SMILES): O=c1onc2n1-c1ccccc1SC2(OCC(F)(F)F)c1ccc(Br)cc1
InChIKey: PFZOBHSCNYUKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.24, ALogP 4.47, HBA 6, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): CC(=O)c1cccc(N)c1
InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Inhibition of C-terminal His6-tagged CypB (unknown origin) expressed in Escherichia coli C41(DE3) using Suc-Ala-Ala-Cis-Pro-Phe-pNA as substrate by spectrophotometric analysis
Measurement: IC50 > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 135.17, ALogP 1.47, HBA 2, HBD 1, PSA 43.09, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: UCCJAMQRFDRLBW-YPKYBTACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 670.82, ALogP 1.01, HBA 7, HBD 8, PSA 215.76, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)C)C1=O
InChIKey: MSVRFNSSYWFYIU-XFQWPLCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 862.92, ALogP 4.42, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(Cc2ccccc2)CC(C)C)C1=O
InChIKey: HQVRNLIDCXUVHE-XFQWPLCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 726.92, ALogP 2.38, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMQPBJQRYACTFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 822.85, ALogP 3.51, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1
InChIKey: OHVOJDRKZAWKAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activation of MOR in guinea pig ileum
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 686.86, ALogP 1.47, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(N)=O)C1=O
InChIKey: VBTIGXSUDIFYPI-GVAUOCQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 594.72, ALogP -0.43, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): COc1cc(CN2C(=O)CCC2=O)cc(OC)c1OC
InChIKey: SUKLTRWYFFLBHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.29, ALogP 1.36, HBA 5, HBD 0, PSA 65.07, QED 0.76