lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccncc5)c4)cc3c2cc1OC
InChIKey: YBRYILPNEOTARN-SFHVURJKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.54, ALogP 3.79, HBA 9, HBD 2, PSA 131.29, QED 0.32
Compound (SMILES): NC(Cc1ccc(O)n[n+]1[O-])C(=O)O
InChIKey: JIGIMLJTWNZFQN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at recombinant GluA1 receptor expressed in Xenopus oocytes
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 199.17, ALogP -1.62, HBA 5, HBD 3, PSA 123.38, QED 0.4
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(C#N)cc2)CC1
InChIKey: AIALBPYHYGYYRB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant GluA2 receptor flop isoform expressed in HEK293 cells assessed as effect on glutamate-induced calcium flux by Fluo-4/AM staining-based fluorescence assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.51, ALogP 3.8, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: LGSOBLATILGMLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: JJPCSTPDDPYYQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC(C)(c3ccccc3)C2=O)CC1
InChIKey: CRTGUTKIYDUJON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 422.53, ALogP 2.67, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: KYCKSTNLWKOHQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.95, ALogP 3.32, HBA 4, HBD 1, PSA 55.89, QED 0.72
Compound (SMILES): O=C1NC(c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: PWWUTCMTIBQNTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.54, ALogP 3.06, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1
InChIKey: RDTLVFVORPQDDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.57, ALogP 3.06, HBA 5, HBD 1, PSA 65.12, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
InChIKey: XQOCAPRPFHAHGS-KPKJPENVSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 303.32, ALogP 4.64, HBA 3, HBD 0, PSA 60.21, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1
InChIKey: PPOCACRLAHOHAW-ACCUITESSA-N
Target: Chitin synthase 3 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29465
Assay: Inhibition of Saccharomyces cerevisiae chitin synthase
Measurement: IC50 = 94188.96 nM (pChEMBL 4.03000020980835)
Descriptors: MW 258.32, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A expressed in xenopus laevis oocytes assessed as inhibition of glycine-evoked current at membrane potential of -60 mV by voltage-clamp electrophysiology
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 636.8, ALogP -2.05, HBA 10, HBD 12, PSA 282.83, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNC(=O)CCc1ccccc1
InChIKey: GLVZEIGFWZGDFV-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 receptor expressed in Xenopus oocytes assessed as inhibition of 300 uM kainate-induced current
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.51, ALogP 1.43, HBA 4, HBD 4, PSA 79.18, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21
InChIKey: SAJJWJQNKYDEPD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.38, ALogP 0.66, HBA 9, HBD 3, PSA 141.9, QED 0.59
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21
InChIKey: GXNBGLREIKBKRC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.4, ALogP 0.71, HBA 9, HBD 3, PSA 141.9, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21
InChIKey: RSPNZJWTRZTYCY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.43, ALogP 1.1, HBA 9, HBD 3, PSA 141.9, QED 0.57
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CNC)cc21
InChIKey: AXILYJJKIDQSFE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.4, ALogP 0.93, HBA 9, HBD 3, PSA 127.91, QED 0.59
Compound (SMILES): Cn1nc(-c2ccc(Cl)c(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: WXPVEFQJXLQDFO-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.15, ALogP 1.35, HBA 7, HBD 0, PSA 82.67, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: WQJYOLLPRXNMCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: SIZCWNYHKIDIFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 568.65, ALogP 3.99, HBA 9, HBD 2, PSA 126.74, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OTEZFXTVGGVQLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.65, ALogP 3.8, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OLGUTDPLQANPCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.68, ALogP 4.19, HBA 9, HBD 2, PSA 126.74, QED 0.47
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIKey: FIUDAJSOKHKCEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 556.63, ALogP 4.38, HBA 9, HBD 2, PSA 126.74, QED 0.37
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCO)cc5)cc4)nc32)CC1
InChIKey: JYJRBELNIAMUFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 600.68, ALogP 3.91, HBA 10, HBD 3, PSA 146.97, QED 0.29
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCCC6)cc5)cc4)nc32)CC1
InChIKey: WGJCAXDRPIQKGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 653.79, ALogP 5.02, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4)nc32)CC1
InChIKey: YYIGVVUQYWUSKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 682.83, ALogP 4.17, HBA 11, HBD 2, PSA 133.22, QED 0.28
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1
InChIKey: BZXCVHXYXYFXQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 669.79, ALogP 4.25, HBA 11, HBD 2, PSA 139.21, QED 0.28
Compound (SMILES): O=C1NC(c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LYCDBPBFEXVJIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.99, ALogP 3.71, HBA 4, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: UMLQEUFOJFONRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.51, ALogP 2.59, HBA 4, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: SBKHEDZZMPNVER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.54, ALogP 2.6, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IARDVIOHDKSEPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.96, ALogP 3.25, HBA 4, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: KVHPQSLLACRXKD-GXDHUFHOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 308.38, ALogP 5.89, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCOC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: XYABSRLLOSFJCZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.22, ALogP 3.6, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIKey: XPAPUEYFDNAANX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.67, ALogP 4.25, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): CCOC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O
InChIKey: DWQBOBCSAPIIDK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 3.15, HBA 3, HBD 1, PSA 50.69, QED 0.95
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21
InChIKey: GFWBYAUCYFKBRF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 1.27, HBA 9, HBD 2, PSA 119.12, QED 0.66
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21
InChIKey: JHBURLBWOXZZGX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.47, ALogP 1.8, HBA 9, HBD 2, PSA 119.12, QED 0.64
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21
InChIKey: UZANYRRVDZSQGV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21
InChIKey: AZQPVODZWGLBAX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21
InChIKey: DBOKUWKNQBTKJU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: WQGKKKXVLJUOHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.59, ALogP 3.75, HBA 8, HBD 1, PSA 85.33, QED 0.45
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XATUHDUVAWBHDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: OUXGCTLOLJELQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NKVHCNUWDQBXDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C1Nc2ccc(Br)cc2C(c2ccccc2)=NC1OCCO
InChIKey: XGTTZGULRZEUCT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.22, ALogP 2.57, HBA 4, HBD 2, PSA 70.92, QED 0.86
Compound (SMILES): O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1OCCO
InChIKey: PNRBJZRPRATNDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.67, ALogP 3.23, HBA 4, HBD 2, PSA 70.92, QED 0.81
Compound (SMILES): COCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIKey: HFRHOXTVZFXPQL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.69, ALogP 3.88, HBA 4, HBD 1, PSA 59.92, QED 0.74
Compound (SMILES): COCCOC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: BHUQHNKPTRMIAK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.25, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.8
Compound (SMILES): COCCO[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: BHUQHNKPTRMIAK-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.25, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.8
Compound (SMILES): COCCO[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: BHUQHNKPTRMIAK-GOSISDBHSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Wistar rat brain synaptosomal membrane after 120 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.25, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.8
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21
InChIKey: RYFDZZFKNCPTJF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.43, ALogP 0.8, HBA 10, HBD 3, PSA 137.14, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-SNVBAGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-MRXNPFEDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XRVMPTWWKLKLPB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 337.26, ALogP 1.06, HBA 7, HBD 0, PSA 82.67, QED 0.66
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)N(C)C)cc3c2C1
InChIKey: IEVHUTQIKDRTOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 293.39, ALogP 1.41, HBA 3, HBD 1, PSA 56.41, QED 0.91
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CN(C)CC4)CC1
InChIKey: ZZNLSILJWNVGRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.47, ALogP 1.09, HBA 4, HBD 1, PSA 59.65, QED 0.88
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIKey: LEEDRVGVQYVFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.43, ALogP 3.1, HBA 3, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): O=S(=O)(Nc1cccc(F)c1)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: KLXAHKWEYNGGPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.52, ALogP 4.67, HBA 3, HBD 2, PSA 65.2, QED 0.48
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc3c2C1
InChIKey: FFBYQNGVWMOITA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 344.41, ALogP 3.13, HBA 3, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIKey: NILAHWJMFWKLKH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.27, ALogP 0.46, HBA 6, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(Br)c(C[C@H](C)O)c8c1c2c(c34)c(c65)c78
InChIKey: FQXGDTNOEQJUMM-VHSXEESVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 assessed as [3H]acetate release after 90 mins by scintillation counting
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 778.4, ALogP 6.62, HBA 10, HBD 8, PSA 195.98, QED 0.07
Compound (SMILES): CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)c(Br)c(O)c4c5c(O)c(Br)c(O)c6c(=O)c7c(O)c(Br)c(C[C@H](O)CCC)c8c1c2c(c34)c(c65)c78
InChIKey: VXMCGKZBNQKQJM-NXEZZACHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 binding to Bak by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 964.25, ALogP 8.92, HBA 10, HBD 8, PSA 195.98, QED 0.05
Compound (SMILES): C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1cc2ccc(C3=NCCN3)cc2[nH]1
InChIKey: IOVATJAOKLNFKP-AATRIKPKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.48, ALogP 3.52, HBA 4, HBD 4, PSA 80.36, QED 0.43
Compound (SMILES): CC(C)c1cc2c3c(c1O)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIKey: HEHCCMUMPYGALS-VBKZILBWSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.43, ALogP 4.44, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
InChIKey: GJFHZVPRFLHEBR-VIZOYTHASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1cc(O)c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: CZVSHXUUSIQWSO-CECMFTGFSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP as substrate incubated for 2 mins followed by Ca2+ addition by NADH coupled enzyme assay
Measurement: IC50 = 35620 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: NDUVSANREQEDRE-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.46, ALogP 2.91, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1
InChIKey: QXOOUBWXLCUYFT-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 385.26, ALogP 3.71, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1
InChIKey: QXOOUBWXLCUYFT-DLBZAZTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.26, ALogP 3.71, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): CN(C)C(=S)N/N=C/c1ccc2ccccc2n1
InChIKey: KQMMLQQHWDVXNI-NTEUORMPSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Binding affinity to human topoisomerase 2 alpha ATPase domain
Measurement: Kd = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 258.35, ALogP 2, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
InChIKey: RGZSQWQPBWRIAQ-CABCVRRESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-induced STAT3 activation in human HeLa cells expressing p4xM67-tk-Luc treated 30 mins before TNFalpha challenge measured after 6 hrs
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 222.37, ALogP 4.23, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C1=O
InChIKey: CPHUMYXSRBIEDQ-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.3, ALogP 4.23, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C1=O
InChIKey: CPHUMYXSRBIEDQ-MJGOQNOKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.3, ALogP 4.23, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C1=O
InChIKey: CPHUMYXSRBIEDQ-HKUYNNGSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.3, ALogP 4.23, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C1=O
InChIKey: CPHUMYXSRBIEDQ-PKOBYXMFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.3, ALogP 4.23, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C1=S
InChIKey: BZVLQCLFUMCCOJ-MJGOQNOKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 1.5 hrs by fluorescent polarization assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 440.37, ALogP 4.39, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: OLNGYGWNTPUKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccccc4)nc23)n1
InChIKey: QTXRPASVXQWVIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.28, ALogP 1.26, HBA 7, HBD 1, PSA 86.92, QED 0.56
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: HNASIMBMXSXIHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 283.27, ALogP 1.4, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: PITCNLCEBRHIAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.73, ALogP 1.91, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: MMSBEDKQYXATNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.18, ALogP 2.02, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIKey: CZTHOMSSFZEDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.31, ALogP 1.27, HBA 8, HBD 1, PSA 96.15, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: LMQNBSXCIOOYRS-XYLBCIRHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1c(F)cccc1F
InChIKey: UJXZIZJAELMUHW-RIVGWTAASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1F
InChIKey: KUBVRBHREBOZQR-JNXJTYLLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc21
InChIKey: WQRRUNWBRWNYJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.58, ALogP 4.28, HBA 7, HBD 2, PSA 87.55, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIKey: JLYIHNZUVHORKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.55, ALogP 2.64, HBA 7, HBD 2, PSA 87.55, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIKey: GZXCZVWLOARPPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.52, ALogP 2.25, HBA 7, HBD 2, PSA 87.55, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)cc1
InChIKey: VTFLALQGBLPAOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.46, ALogP 3.5, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: ZUSBWIIWJLIUGV-PKNBQFBNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 516.95, ALogP 4.79, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YNKCZNKWELASHH-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 612.29, ALogP 6.52, HBA 5, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: DVGLBPQHGMQTPK-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 591.34, ALogP 5.57, HBA 4, HBD 1, PSA 83.55, QED 0.23
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIKey: YRLWOUXQTIDPEK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: YMBOZHBXRGFOHL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: RMDMQWBLROBEJO-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.5, ALogP 5.67, HBA 5, HBD 4, PSA 130.69, QED 0.18
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: SAAANUYWBMKBFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 310.28, ALogP 1.17, HBA 9, HBD 1, PSA 130.06, QED 0.43
Compound (SMILES): CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIKey: WXXKMZHGBWNPMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: PTHJOKZGPLNYAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GMRHTQCCQOJVEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.4, ALogP 3.11, HBA 7, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: BZFJGKHIEZMTSV-TZDUGODVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIKey: BQZXWVJPEGSSMW-TVLLSFCTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.59, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIKey: BVHGPAUHGYTFMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.48, ALogP 4.54, HBA 7, HBD 2, PSA 97.2, QED 0.42
Compound (SMILES): COC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC
InChIKey: WTSKLBVBUJRZSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.56, ALogP 3.59, HBA 9, HBD 2, PSA 115.66, QED 0.35
Compound (SMILES): O=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: OGAYOZJQEPKLSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.49, ALogP 3.17, HBA 8, HBD 2, PSA 114.27, QED 0.43
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1
InChIKey: ZPRALLKVXGZIAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.62, ALogP 4.07, HBA 8, HBD 2, PSA 100.44, QED 0.39