lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: YFEQTYHHYMYERS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): N#Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: GHMJQEZJMFDIOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 3.09, HBA 5, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: WTQMKBLUNYCUPV-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IPFXWGVWKQFAMJ-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.9, ALogP 3.36, HBA 7, HBD 2, PSA 96.17, QED 0.62
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)NO)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IESJAEYNUNYURS-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.47, ALogP 2.13, HBA 8, HBD 3, PSA 108.2, QED 0.43
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2S(=O)(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: WMLDTFQKLBZWNI-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.51, ALogP 2.26, HBA 8, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: KKDXZRIKKMODBM-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.57, ALogP 1.7, HBA 9, HBD 2, PSA 122.11, QED 0.54
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2-c2nnn[nH]2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: VOKGKARHNCQWAZ-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 113.33, QED 0.49
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)O)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: FFPYSWFIIWOKHH-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.43, ALogP 2.4, HBA 7, HBD 2, PSA 96.17, QED 0.69
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: DMWFCJDHFBDZPZ-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.53, ALogP 1.77, HBA 8, HBD 2, PSA 99.41, QED 0.56
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NVGKVKCFPRHGPX-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.54, ALogP 2.18, HBA 8, HBD 1, PSA 88.41, QED 0.62
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)CC(=O)O)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: VHRKKWWBAAZGPJ-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.51, ALogP 1.86, HBA 8, HBD 2, PSA 116.48, QED 0.54
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN2CCNCC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: UUSXDFYMDWJPLX-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.62, ALogP 1.34, HBA 9, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CC(Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: IEYLWEAQUDHMKS-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.51, ALogP 1.74, HBA 8, HBD 1, PSA 96.61, QED 0.58
Compound (SMILES): Cc1ccccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: BQBVOZGPSDTTCG-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.54, ALogP 2.04, HBA 8, HBD 1, PSA 96.61, QED 0.57
Compound (SMILES): Cc1cccc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: TXUDXSDPZVQZJD-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.54, ALogP 2.04, HBA 8, HBD 1, PSA 96.61, QED 0.57
Compound (SMILES): CC(Oc1ccccc1F)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: CBNYBNJLCUIKEX-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.5, ALogP 1.87, HBA 8, HBD 1, PSA 96.61, QED 0.56
Compound (SMILES): CC(Oc1cccc(C#N)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: VDOVOAZEAKWMTD-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.52, ALogP 1.61, HBA 9, HBD 1, PSA 120.4, QED 0.54
Compound (SMILES): COc1ccccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: WWNVOCICQBATNC-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.54, ALogP 1.74, HBA 9, HBD 1, PSA 105.84, QED 0.52
Compound (SMILES): COc1cccc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: LRVAMSBEZQHIFB-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 482.54, ALogP 1.74, HBA 9, HBD 1, PSA 105.84, QED 0.52
Compound (SMILES): Cc1cc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)ccc1F
InChIKey: VKBQSAJQJLXNTB-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 1, PSA 96.61, QED 0.55
Compound (SMILES): Cc1c(F)cccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: OQMDLJUJMRVKSA-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 assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 1, PSA 96.61, QED 0.55
Compound (SMILES): C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: IEYLWEAQUDHMKS-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 452.51, ALogP 1.74, HBA 8, HBD 1, PSA 96.61, QED 0.58
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1ccc(C(=O)N/N=C/c2cccc(O)c2O)cc1
InChIKey: INELDYKATADCIV-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: UUMIGFXUEUOTIM-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: NSEIFMWJCNHVDL-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1
InChIKey: BKXBQQKGSRLELP-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1ccc(C(=O)N/N=C/c2cc(O)c(O)c(O)c2)cc1
InChIKey: CWCLCCRCYLTNRL-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)cc1
InChIKey: XTNKJEKGCUMJAK-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.2
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1
InChIKey: NWLISMDKSKTFSU-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cccc(C(=O)N/N=C/c2ccc(O)cc2O)c1
InChIKey: IPLAOLSAINWMRJ-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1
InChIKey: AYPRLMZBOFHOCR-ASIDMNOUSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: LSTWYAFZRHRWDA-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cccc(C(=O)N/N=C/c2cc(O)c(O)c(O)c2)c1
InChIKey: PIVFOZIHTMGYFP-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1cccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)c1
InChIKey: YUEOGELDHSPPIV-WDBPGAOMSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 466.41, ALogP 1.45, HBA 10, HBD 8, PSA 204.3, QED 0.2
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIKey: SOXWNBGIWHINGQ-QJZPKIEXSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.31, ALogP -0.48, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)c(O)c1)C(=O)N/N=C/c1cc(O)c(O)c(O)c1
InChIKey: QPZDMFNDLORRPU-QJZPKIEXSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.31, ALogP -0.48, HBA 10, HBD 8, PSA 204.3, QED 0.15
Compound (SMILES): O=C(CC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIKey: ODAVFFOQFBBXOX-JRGWAENISA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.34, ALogP -0.09, HBA 10, HBD 8, PSA 204.3, QED 0.14
Compound (SMILES): O=C(CC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1
InChIKey: PLDNOPUDDWNKRD-JRGWAENISA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 404.34, ALogP -0.09, HBA 10, HBD 8, PSA 204.3, QED 0.14
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIKey: ZSSNJJPFDCSVRK-OKXCLTPOSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.36, ALogP 0.3, HBA 10, HBD 8, PSA 204.3, QED 0.18
Compound (SMILES): O=C(CCC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1
InChIKey: BDCKWZJKGGLTDO-OKXCLTPOSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.36, ALogP 0.3, HBA 10, HBD 8, PSA 204.3, QED 0.18
Compound (SMILES): O=C(CCCC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIKey: UKFXFKCRADEWNS-IYJUZEOBSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.39, ALogP 0.69, HBA 10, HBD 8, PSA 204.3, QED 0.17
Compound (SMILES): O=C(CCCC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1
InChIKey: KGRAYEYPXMVIHX-IYJUZEOBSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 432.39, ALogP 0.69, HBA 10, HBD 8, PSA 204.3, QED 0.17
Compound (SMILES): O=C(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: MWEAKAFRGMFWAV-RREHWXIASA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.26, ALogP -2.24, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2\C(=O)c3cc(Br)ccc3N2Cc2c(Cl)cccc2Cl)SC1=S
InChIKey: OAAXGKJGVYYYHB-ZPHPHTNESA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 572.29, ALogP 5.51, HBA 6, HBD 1, PSA 77.92, QED 0.37
Compound (SMILES): CNS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: TUDCVMKUXPXOII-HLMLHLEXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 553.51, ALogP 4.86, HBA 4, HBD 2, PSA 103.78, QED 0.46
Compound (SMILES): CCNS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FBRNOFXVDZQRIX-JTOATPROSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 567.54, ALogP 5.25, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): CCCNS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: XSNRRZFFLOPOHP-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 581.56, ALogP 5.64, HBA 4, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NCC2CC2)C2CC2)C1=O
InChIKey: HYAVQGODBWRNSC-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 593.57, ALogP 5.64, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NCC2CCC2)C2CC2)C1=O
InChIKey: NOJSWEHJYONNRA-QXMDYEBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 607.6, ALogP 6.03, HBA 4, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): CC(C)NS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OLQSAQIIKIWIRZ-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 581.56, ALogP 5.64, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NC2CC2)C2CC2)C1=O
InChIKey: RCJDVAPEOLFXSI-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 579.55, ALogP 5.39, HBA 4, HBD 2, PSA 103.78, QED 0.39
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NC2CCC2)C2CC2)C1=O
InChIKey: KXCPBHZZNDQJFS-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 593.57, ALogP 5.78, HBA 4, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NC2CCCC2)C2CC2)C1=O
InChIKey: SHLXQEROOPILEH-QXMDYEBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 607.6, ALogP 6.17, HBA 4, HBD 2, PSA 103.78, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PBVWWSVQHASKOE-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 595.59, ALogP 6.03, HBA 4, HBD 2, PSA 103.78, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MPFKILSCWXAHRA-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 595.59, ALogP 5.98, HBA 4, HBD 1, PSA 94.99, QED 0.34
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCCC2)C2CC2)C1=O
InChIKey: HLRWFQSMFDJFQQ-QXMDYEBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 607.6, ALogP 6.13, HBA 4, HBD 1, PSA 94.99, QED 0.37
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCOCC2)C2CC2)C1=O
InChIKey: JSZIUWBZPLMUNE-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 609.57, ALogP 4.97, HBA 5, HBD 1, PSA 104.22, QED 0.43
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2)C2CC2)C1=O
InChIKey: MPXHELWZIXFWHP-WNNCOPHBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 615.58, ALogP 6.75, HBA 4, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O
InChIKey: DVURLPFIKHWWLX-KWERBVPJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 633.57, ALogP 6.89, HBA 4, HBD 2, PSA 103.78, QED 0.25
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccn2)C2CC2)C1=O
InChIKey: IOERNUZYYASLES-MFTQKCFDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 616.57, ALogP 6.15, HBA 5, HBD 2, PSA 116.67, QED 0.28
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BUZGCPSWKFNSRE-CARYDLSXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 643.63, ALogP 7.17, HBA 4, HBD 1, PSA 94.99, QED 0.24
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCc3ccccc32)C2CC2)C1=O
InChIKey: HHHKRMKBENXJPV-VAUJZKAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 641.62, ALogP 6.7, HBA 4, HBD 1, PSA 94.99, QED 0.28
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)N1CCCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DTXORMFVVHILOQ-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 595.59, ALogP 5.98, HBA 4, HBD 1, PSA 94.99, QED 0.38
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OPPCKIDVKJZRIY-QNYAKKFESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 609.62, ALogP 6.37, HBA 4, HBD 1, PSA 94.99, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIKey: HPLIFNBTIOMIPU-QMHRWYJISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 583.58, ALogP 5.84, HBA 4, HBD 1, PSA 94.99, QED 0.42
Compound (SMILES): CCN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIKey: SHXYGCUDYSCVPN-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 597.61, ALogP 6.23, HBA 4, HBD 1, PSA 94.99, QED 0.37
Compound (SMILES): CN(C1CC1)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIKey: VPLYRJCGYYQVBA-QNYAKKFESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 609.62, ALogP 6.37, HBA 4, HBD 1, PSA 94.99, QED 0.36
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)C1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BOBIFKIKBCVKCZ-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 645.6, ALogP 6.62, HBA 4, HBD 1, PSA 94.99, QED 0.35
Compound (SMILES): C[C@@H]1CCCN1S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIKey: SUDNWKDIBLEIHM-JGIFQQKMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 623.64, ALogP 6.76, HBA 4, HBD 1, PSA 94.99, QED 0.35
Compound (SMILES): C[C@H]1CCCN1S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIKey: SUDNWKDIBLEIHM-IMRYPDIUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 623.64, ALogP 6.76, HBA 4, HBD 1, PSA 94.99, QED 0.35
Compound (SMILES): CN1CCN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)CC1
InChIKey: OUIXNKJJQLNOMA-IAHIMPAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 638.66, ALogP 5.52, HBA 5, HBD 1, PSA 98.23, QED 0.41
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCNCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: QUQKHGXYJOXLHC-QNYAKKFESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 624.63, ALogP 5.18, HBA 5, HBD 2, PSA 107.02, QED 0.42
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCS(=O)(=O)CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HJZHRQQVQYCWOF-QNYAKKFESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 673.68, ALogP 5.01, HBA 6, HBD 1, PSA 129.13, QED 0.42
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: WVXWMSSQVOCDSP-QNYAKKFESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 659.62, ALogP 7.01, HBA 4, HBD 1, PSA 94.99, QED 0.33
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AGWDYKXVWBCGDU-HSRPRZCRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 657.66, ALogP 7.34, HBA 4, HBD 1, PSA 94.99, QED 0.27
Compound (SMILES): CC1(C)CN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)c2ccccc21
InChIKey: NDQXOCTZQJAXLF-PJJBFEFNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 685.71, ALogP 8.07, HBA 4, HBD 1, PSA 94.99, QED 0.26
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2cc(F)ccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DAQIXVBEINQCNJ-HSRPRZCRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 675.65, ALogP 7.48, HBA 4, HBD 1, PSA 94.99, QED 0.27
Compound (SMILES): CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: RXLUSIRPKRSPGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 431.94, ALogP 5.39, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): O=C(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: FCLHHKLNBKMBPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 833.8, ALogP 9.75, HBA 8, HBD 0, PSA 93.22, QED 0.08
Compound (SMILES): O=C(CCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZNZYEIAZHCDSRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 847.83, ALogP 10.14, HBA 8, HBD 0, PSA 93.22, QED 0.07
Compound (SMILES): O=C(CCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ODDQSYJSQXYQTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 861.85, ALogP 10.53, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SXLLFTLZFDWMJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 875.88, ALogP 10.92, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DPDUJCCKQWFBBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 889.91, ALogP 11.31, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VQMDEMJGEQRPDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 903.93, ALogP 11.7, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZYNARRKYWSBPBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 917.96, ALogP 12.09, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: JBVFOIKUFJIXQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 946.02, ALogP 12.87, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KHEBQTBTKXEQAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 974.07, ALogP 13.65, HBA 8, HBD 0, PSA 93.22, QED 0.03
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: APANCCIVVADHPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1002.12
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SFQRCRYSIPJHQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1030.18
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZUOIZLRETXHGDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1058.23
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SGHVFQQOVSYPTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1086.29
Compound (SMILES): Cc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: VONCVEKPHABPGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.01, ALogP 6.6, HBA 4, HBD 0, PSA 46.61, QED 0.26
Compound (SMILES): CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQMKFVKNNDMGTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.91, ALogP 5, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C(CCN1CCN(CCC(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: BXOPFJXHIDYFEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 945.98, ALogP 9.36, HBA 10, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CN(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)CCN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: YFXWJWJZNPPTDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 947.99, ALogP 9.61, HBA 10, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KNNFNZWUUKLWQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.36