lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RJVLVZUXYHWKDL-ZTEJNSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 505.75, ALogP 6.96, HBA 4, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JAKRVNFVZSOYIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.99, ALogP 4.02, HBA 6, HBD 0, PSA 50.48, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WPTDDCGSFHIWLR-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 482.58, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CDKZODPLDWSATB-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 517.03, ALogP 3.66, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KAVKWHJDPYCYQA-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.71, ALogP 7.57, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XZQRSPNRULVOOC-CZBYLUSZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 554.82, ALogP 8.77, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CBXVLPYSCOZBAI-ZBBWKFRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 503.04, ALogP 4.13, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): O=c1c2ccccc2ncn1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QRTNQVOGBIPAAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 382.9, ALogP 3.26, HBA 5, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NNWJWMQRYGBQGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.02, ALogP 4.41, HBA 6, HBD 0, PSA 50.48, QED 0.36
Compound (SMILES): O=c1ccc(=O)n(-c2ccccc2)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JCNNEBNDBAFWHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.96, ALogP 3.26, HBA 6, HBD 0, PSA 50.48, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: HAOITGOWYBTNMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.57, ALogP 3.37, HBA 7, HBD 0, PSA 59.71, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZXCSBCTVTJFLOZ-QROXQBBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RZAKJRHDNDQBMI-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 478.72, ALogP 7.31, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: UJQJVNWXOPWOGS-CEJXBKOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 520.76, ALogP 7.44, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): CCCCCC(=O)n1ncc2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: PVAPNFADZYNTGF-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 576.87, ALogP 9, HBA 4, HBD 1, PSA 72.19, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CABWGACLNJMSQM-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 583.82, ALogP 7.87, HBA 5, HBD 1, PSA 85.08, QED 0.36
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccncc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LAMFGHKKSASHDM-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 583.82, ALogP 7.87, HBA 5, HBD 1, PSA 85.08, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: SKHNQZNMIQHFQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.6, ALogP 3.76, HBA 7, HBD 0, PSA 59.71, QED 0.36
Compound (SMILES): Cc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: FSYDZDCJQMTWMA-CEJXBKOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.76, ALogP 7.69, HBA 3, HBD 1, PSA 63.08, QED 0.4
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: VNRJYXRJFNRQRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 493.47, ALogP 3.51, HBA 7, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DDEWYWNIWMGTMC-RMTNWFQTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.5, ALogP 3.34, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2
InChIKey: BDGMLSKKNBJWEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.21, ALogP 4.1, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: BQTUXBMTUNHMOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 534.62, ALogP 3.41, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1
InChIKey: HPQFHRUCKCVBBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.29, ALogP 3.03, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccc(Cl)c(Cl)c1
InChIKey: QCSSFYSEUHFCQQ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.2, ALogP 6.99, HBA 1, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c([nH]c4ccccc34)-c3ccccc32)cc1
InChIKey: PSPWZGBZRWYJLW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 352.44, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC(C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: UPQRSQYXPGPCQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): O=C1c2[nH]cc3c2C(=NCC3)c2[nH]cc(-c3ccc(O)cc3)c21
InChIKey: ZKDWMXXCXNUTEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.32, ALogP 2.65, HBA 3, HBD 3, PSA 81.24, QED 0.51
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: WHWOXTLAMAZUQG-PLTCLBSDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.61, ALogP 4.89, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JORHBQYMPMJLJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OUSDGHINODPQOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 546.63, ALogP 3.55, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: ATPLVZHZSJDMFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 583.65, ALogP 4.3, HBA 10, HBD 2, PSA 139.63, QED 0.35
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: YCSUYVMGFIAGHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 583.65, ALogP 4.3, HBA 10, HBD 2, PSA 139.63, QED 0.35
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: MTJZTDDVRCDUJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 571.64, ALogP 4.16, HBA 10, HBD 2, PSA 139.63, QED 0.36
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: PMAPHSJLODNDBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Activity at methyl transferase activity PRMT3 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): COc1ccc(C(O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: WEOXXRYUJIISEQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 609.7, ALogP 3.7, HBA 10, HBD 3, PSA 153.03, QED 0.31
Compound (SMILES): COc1ccc(C(O)CNC2=CC(=O)c3c(CCNC(=O)OC(C)(C)C)cn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1
InChIKey: NUAITWLULVFJFT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 609.7, ALogP 3.7, HBA 10, HBD 3, PSA 153.03, QED 0.31
Compound (SMILES): COc1ccc(C(O)CNC2=CC(=O)c3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: CTCXMGSGTHJVIP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.52, ALogP 2.63, HBA 8, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: AEWWFKWBCCJQAS-YHWFYDKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.63, ALogP 5.24, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1Cc1ccc(Cl)c(Cl)c1
InChIKey: ROYHYYNQKVIOOR-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.3, ALogP 6.23, HBA 1, HBD 1, PSA 36.1, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1-3
InChIKey: RZYATJZFRQBDLG-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.41, ALogP 7.53, HBA 1, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: YLMYIJABZJMHCX-OYRHEFFESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.69, ALogP 4.09, HBA 9, HBD 2, PSA 113.33, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: WOZYVVSCKUPLTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 553.67, ALogP 3.84, HBA 9, HBD 2, PSA 113.33, QED 0.37
Compound (SMILES): COc1ccc(C2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
InChIKey: MGMKLDYLXSWHEQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 491.57, ALogP 2.56, HBA 8, HBD 2, PSA 120.49, QED 0.54
Compound (SMILES): COc1ccc(C2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIKey: JHLILKLQZWUAQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.57, ALogP 2.56, HBA 8, HBD 2, PSA 120.49, QED 0.54
Compound (SMILES): COc1ccc(C(O)CNC2=CC(=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1
InChIKey: CMYXFRWDVSVIGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.52, ALogP 2.63, HBA 8, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): COc1ccc(C2CNC3=C2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
InChIKey: WJJRLJVHTQEQHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 448.5, ALogP 3.06, HBA 7, HBD 1, PSA 94.47, QED 0.66
Compound (SMILES): CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(Cl)c1
InChIKey: LLQHFXFLMIEWFS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in human U2-OS cells assessed as increase in MRE/CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.26, ALogP 5.62, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in human U2-OS cells assessed as increase in MRE/CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: NGJVDJJMXFCUOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
InChIKey: CRTDLDYMKUZREC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.55, ALogP 3.31, HBA 7, HBD 2, PSA 124.25, QED 0.38
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIKey: VWQXQJKLMMDOSY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 489.55, ALogP 3.31, HBA 7, HBD 2, PSA 124.25, QED 0.38
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: DXSCVNXGNJVZAB-YHWFYDKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.62, ALogP 5.01, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: JQGXVXQZMIZZQV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.51, HBA 3, HBD 2, PSA 71.19, QED 0.71
Compound (SMILES): CCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: ZZAOHJAZKRMYHI-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.38, ALogP 3.9, HBA 3, HBD 2, PSA 71.19, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOC(C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JVZAZERWGBCCMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 508.58, ALogP 2.87, HBA 9, HBD 2, PSA 126.74, QED 0.55
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: ZJGZMIKREDOSOI-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.49
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): Cc1ccc(OC(C)(C)C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@](C)(Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CC(N)=O)C(N)=O)c(/N=N/c2ccccc2)c1
InChIKey: DTESKLJFPIJUEW-GXEXKBTISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 911.8, ALogP 3.2, HBA 12, HBD 9, PSA 340.95, QED 0.04
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: YKROMFXYBBYDLR-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 306.32, ALogP 3.12, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: BPIAKNZODYMQSE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.29, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: OAIWHGHQSJKEFY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.43, ALogP 4.68, HBA 3, HBD 2, PSA 71.19, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: ZJGZMIKREDOSOI-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.49
Compound (SMILES): CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: RIZKGLUNPDBCNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.38, ALogP 4.05, HBA 2, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: QOTHSGGBIBMIIM-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.86, ALogP 5.58, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: NAGYTHZNOCSROX-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.52, ALogP 6.22, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): CCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: AIWGKAXWPUWNNC-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.46, ALogP 5.07, HBA 3, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: GOYJYAUPYVFKTE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.51, ALogP 5.85, HBA 3, HBD 2, PSA 71.19, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: LOSCOCADDAFDQI-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1
InChIKey: SDIAAGLKEJKASP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 471.54, ALogP 3.98, HBA 6, HBD 1, PSA 93.52, QED 0.43
Compound (SMILES): COc1ccc(C2CNC3=C2C(=O)c2ccn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIKey: CZXNGJXCQNSLIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 448.5, ALogP 3.06, HBA 7, HBD 1, PSA 94.47, QED 0.66
Compound (SMILES): C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: DOFRSNSWULWZJS-KLIQYNMKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.42, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WMSQGMYJYBSBKA-ALHYADCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.46, ALogP 3.07, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: XBDSEOYFFKGCSE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 406.41, ALogP 5.94, HBA 1, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: NKZOBXCTVKAVPR-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.44, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: CIADNHRRTXHFIO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of wild type Escherichia coli DNA gyrase subunit A2B2 using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.4, ALogP 2.06, HBA 6, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JHNAQAVZQKWQRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.62, ALogP 3.41, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: LOSCOCADDAFDQI-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: KPXVSFMQOAWOEC-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 585.67, ALogP 4.55, HBA 10, HBD 2, PSA 139.63, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: KPXVSFMQOAWOEC-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 585.67, ALogP 4.55, HBA 10, HBD 2, PSA 139.63, QED 0.33
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1
InChIKey: BQVKRKMDJUQIDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.54, ALogP 3.98, HBA 6, HBD 1, PSA 93.52, QED 0.43
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2[nH]ccc2C3=O)cc1
InChIKey: JAWJOTPAOYVNAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.29, ALogP 2.79, HBA 3, HBD 2, PSA 74.95, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: SGEMKLMMAJBEMQ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.44, ALogP 4.93, HBA 2, HBD 1, PSA 45.33, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: VPYQLUBFHONSEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.41, ALogP 2.64, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: LHKWYVSHKLEEJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.45, ALogP 3.17, HBA 7, HBD 2, PSA 97.2, QED 0.62
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2[nH]cc4c2C3=NCC4)cc1
InChIKey: PRBNCMXEZHTISA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.35, ALogP 2.96, HBA 3, HBD 2, PSA 70.24, QED 0.6
Compound (SMILES): C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(N)=O)CC[C@@H]12
InChIKey: BLXUFWFNFRBFNQ-MLGOENBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.39, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JJUQMZALXVFLHF-NUSLZGIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.55, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HHNJPQMMYMBENC-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.58, ALogP 4.11, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIKey: ZNGUTQNFFCSZCZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.33, ALogP 6, HBA 1, HBD 1, PSA 36.1, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIKey: JHJLYILMESERSD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.33, ALogP 5.7, HBA 2, HBD 1, PSA 45.33, QED 0.44
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: YKHJGTINLIVMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 461.45, ALogP 3.17, HBA 7, HBD 2, PSA 97.2, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZXKQZSMBAJKJBP-ICVGDBTHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 3.04, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YJLVMNYHBPCQKV-FEPXJFPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.53, ALogP 3.38, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: QXTQIKIVDUJZSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.38, ALogP 3.07, HBA 2, HBD 2, PSA 67.95, QED 0.68
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: ZAEPCTWTCFBKRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.43, ALogP 2.98, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C2=NCCc4c[nH]c(c42)C3=O)cc1
InChIKey: BGVCNAWJHLSYPN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.35, ALogP 2.96, HBA 3, HBD 2, PSA 70.24, QED 0.6
Compound (SMILES): COCCNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
InChIKey: PRTTURCXCHDPCX-WRUDNQLTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 677.79, ALogP 1.56, HBA 9, HBD 6, PSA 175.68, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCC(F)(F)F
InChIKey: GCKBHEHXTWPFBD-CDNLURBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 701.74, ALogP 2.47, HBA 8, HBD 6, PSA 166.45, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCCF
InChIKey: YAKLVQLNBNXLLB-MLPSMZPESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 665.76, ALogP 1.88, HBA 8, HBD 6, PSA 166.45, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
InChIKey: VZNNJZGVQVNHCM-CDNLURBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 633.74, ALogP 1.54, HBA 8, HBD 6, PSA 166.45, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C)COC
InChIKey: BXSKJVJZILLTBU-NOZIMFMZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 663.77, ALogP 1.17, HBA 9, HBD 6, PSA 175.68, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](C)COC
InChIKey: BXSKJVJZILLTBU-RVJBMFAGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 663.77, ALogP 1.17, HBA 9, HBD 6, PSA 175.68, QED 0.12
Compound (SMILES): CNC(=O)[C@H](CCOC)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SPJUJKLWTWMHTE-XJDKUJHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 649.74, ALogP 0.92, HBA 9, HBD 6, PSA 175.68, QED 0.12
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1COC1
InChIKey: OOCHYJFOGLLHOW-KIBGMTCCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 647.73, ALogP 0.53, HBA 9, HBD 6, PSA 175.68, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1COC1
InChIKey: OOCHYJFOGLLHOW-CDNLURBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 647.73, ALogP 0.53, HBA 9, HBD 6, PSA 175.68, QED 0.14
Compound (SMILES): CN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIKey: COBIADBVPGXSFP-OHMLLRHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.58, ALogP 5.73, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: RJGLKNSJUHURHU-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.48, ALogP 4.07, HBA 8, HBD 2, PSA 110.09, QED 0.42
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: XFWJNKPDHNMLIO-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.51, ALogP 2.87, HBA 7, HBD 1, PSA 88.93, QED 0.7
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-NVHWNKAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
InChIKey: FVOYQCUKGQGDKH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 294.36, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-LZITZJIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: BROUFXKDLPNALC-GTJCPKOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 538.45, ALogP 3.35, HBA 5, HBD 5, PSA 110.69, QED 0.39
Compound (SMILES): CC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: VWYPSWDBTYIGDI-CRAIPNDOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.48, ALogP 3.01, HBA 5, HBD 1, PSA 66.81, QED 0.75