lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: XBNIXBCJICZFRR-GYDKITGDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as induction of calcium mobilization after 30 mins
Measurement: EC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 2182.48
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: XVNYMUGONCJJAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.83, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIKey: JFVAUGIKDLXENP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.87, ALogP 5.87, HBA 4, HBD 1, PSA 63.57, QED 0.34
Compound (SMILES): Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: LAWZUVPUGNEQHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.83, ALogP 4.37, HBA 6, HBD 1, PSA 86.69, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: MCQSCWMBLWNXEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.84, ALogP 4.98, HBA 5, HBD 1, PSA 73.8, QED 0.41
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1
InChIKey: SZMGOJPKUOPRHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.43, ALogP 6.03, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1
InChIKey: WQPJHFLXEKRKAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.38, ALogP 4.22, HBA 5, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: NMJPFRJCPALLRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.44, ALogP 6.91, HBA 4, HBD 0, PSA 47.78, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)cc5C(F)(F)F)c4c3c2)cn1
InChIKey: QIOIARAAQRUJPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.38, ALogP 5.1, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: GDVQGEPAYBCRBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WUGWDFMSJPJUEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type ABL1 assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.91, ALogP 5.58, HBA 5, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JJGWNUFHPXNGRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type ABL1 assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ODFUOQFYDRWFBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type ABL1 assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.96, ALogP 4.7, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C/C=C/C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WOJGVNUQOLABAG-HWKANZROSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type ABL1 assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C=C(C)C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WLOZWKJGFIDROX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type ABL1 assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-VIFPVBQESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: NOAWVMJDSNKUAH-LLVKDONJSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 339.4, ALogP 1.8, HBA 7, HBD 3, PSA 118.97, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GMHWZMRUVIRLHT-HNNXBMFYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 3, PSA 118.97, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: XWODEDHTMYVLNJ-SNVBAGLBSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.4, ALogP 2.56, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-GOSISDBHSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-HNNXBMFYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-OAHLLOKOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1
InChIKey: PKLONJIIVGGTJL-HNNXBMFYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.55, ALogP 2.85, HBA 7, HBD 4, PSA 138.84, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
InChIKey: JBDVDZJOAKYYCL-AWEZNQCLSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.52, ALogP 2.46, HBA 7, HBD 4, PSA 138.84, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
InChIKey: YUJACPUEEGUFHA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.5, ALogP 2.58, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-ZDUSSCGKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-CYBMUJFWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-OCCSQVGLSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): CNc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: DDYPDGLHRVSMBA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.27, ALogP 1.64, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CN(C)c1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: DBVMFHRZSPEVFQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.3, ALogP 1.67, HBA 5, HBD 2, PSA 83.72, QED 0.73
Compound (SMILES): CCNc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: OAFIVAUESOYPGH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.3, ALogP 2.03, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): COc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LCUSVWOHZDAQOO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JZOJBOMGNJTZMY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.27, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: VBJULRMRDQBSIN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.32, ALogP 2.31, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: NQVSRBQAHLEDFP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: QEYGVZZLTIWTEZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.27, ALogP 1.19, HBA 6, HBD 3, PSA 115.73, QED 0.63
Compound (SMILES): CNc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: FUWKNYZEQAGYBA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.28, ALogP 1.23, HBA 6, HBD 4, PSA 118.53, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: HABRRQSUPGOZTD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.34, ALogP 2, HBA 6, HBD 4, PSA 118.53, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LDKHTALMQVJDPD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.38, ALogP 2.54, HBA 6, HBD 4, PSA 118.53, QED 0.59
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)C1CCCCC1
InChIKey: CMZUDTXCYMNEGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.36, ALogP 2.96, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: FZDQDVNXHOLQOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.34, ALogP 2.62, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: XCVORFCACCGIKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 316.32, ALogP 2.56, HBA 4, HBD 2, PSA 98.64, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: FIWIRWVDTHDPGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.34, ALogP 3, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: QYQWTMXJNSBXMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.34, ALogP 3, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: PDZVYFNEJNFOGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.36, ALogP 3.25, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCCc1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: AAGSCHYEYUFUBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.39, ALogP 3.64, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: GJYHDNFJPKFHRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.42, ALogP 3.99, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(C2CCCCC2)cc1
InChIKey: CHXDTVSEOSVSFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.46, ALogP 4.74, HBA 3, HBD 2, PSA 74.85, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: QWIXHSWNLCNTEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCC2)cc1
InChIKey: YWERFVJBBJKACW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.42, ALogP 3.29, HBA 4, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ccn1
InChIKey: PQJDGKYKJGBRBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ncn1
InChIKey: FHTBSCKDUYIEAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: PIOIZXPRZMZSES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.5, ALogP 4.33, HBA 4, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: ZWMOAJRYSFSITR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2cccc(NC3CC3)n2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: SZLUNZPKVMPWTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.52, ALogP 4.25, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: FLYUZXCAEXNRKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: IVBBODPPELNFAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: VUZHFVNCCBPHDB-DEOSSOPVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.59, ALogP 3.8, HBA 6, HBD 3, PSA 93.36, QED 0.48
Compound (SMILES): CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: NZDYHNKIVWAKJP-VWLOTQADSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.6, ALogP 4.54, HBA 5, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CNc1cc(C#N)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: WQFCZTFEEFAYIY-SANMLTNESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.62, ALogP 4.27, HBA 6, HBD 3, PSA 104.26, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(-c2ccncc2)c[nH]c1=O
InChIKey: WAIOVSUPNWJFNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNC(=S)N/N=C/c1ccccn1
InChIKey: PIQCUQKVCKNFCL-IZZDOVSWSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 194.26, ALogP 0.51, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): CCNC(=S)N/N=C/c1ccccn1
InChIKey: BSARYNMULKHEMH-KPKJPENVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 208.29, ALogP 0.9, HBA 3, HBD 2, PSA 49.31, QED 0.44
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccccn1
InChIKey: RAEOEZIRUYVBFN-KPKJPENVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.32, ALogP 1.29, HBA 3, HBD 2, PSA 49.31, QED 0.46
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccccn1
InChIKey: HGUDBTHYULAESG-MDWZMJQESA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.3, ALogP 1.07, HBA 3, HBD 2, PSA 49.31, QED 0.34
Compound (SMILES): S=C(N/N=C/c1ccccn1)N1CCCC1
InChIKey: CDKSNQKTMAIJQM-UKTHLTGXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.33, ALogP 1.39, HBA 3, HBD 1, PSA 40.52, QED 0.48
Compound (SMILES): S=C(NCc1ccccc1)N/N=C/c1ccccn1
InChIKey: QQVHGUFLVAECFU-GZTJUZNOSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 2.08, HBA 3, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.28, ALogP -0.23, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2I)cc1
InChIKey: XRGMWXYHDFRREL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 553.36, ALogP 3.83, HBA 7, HBD 1, PSA 112.96, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Br)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: CKNHQZFDOIAZLV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 560.25, ALogP 4.88, HBA 6, HBD 1, PSA 89.17, QED 0.48
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccc(F)cc1
InChIKey: VSIACOBQBILWPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1cccc(F)c1
InChIKey: CEKDBOWXFYQVFY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): O=C(c1ncco1)[C@H]1CCc2cc(-c3ccccc3)ccc2C1
InChIKey: JHEPBDLANPPKOW-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.36, ALogP 4.33, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@H]2CCc3cc(-c4ccccc4)ccc3C2)o1
InChIKey: NDWJPYBSFHUIIR-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.4, ALogP 4.12, HBA 5, HBD 0, PSA 69.4, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)[C@H]2CCc3cc(-c4ccccc4)ccc3C2)o1
InChIKey: VEICONFMSQRYSW-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 328.37, ALogP 4.2, HBA 4, HBD 0, PSA 66.89, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1CCc2cc(-c3ccccc3)ccc2C1
InChIKey: FKTFBJVEZUSJBH-NRFANRHFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.45, ALogP 5.39, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(-c5ccccc5)ccc4C3)o2)n1
InChIKey: XCJYQTBTCKPUDK-NRFANRHFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.48, ALogP 5.18, HBA 6, HBD 0, PSA 82.29, QED 0.32
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(-c5ccccc5)ccc4C3)o2)n1
InChIKey: GXVIOWILFYSQLD-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.46, ALogP 5.09, HBA 5, HBD 1, PSA 93.29, QED 0.45
Compound (SMILES): O=C(c1ncco1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: BZYBMRSVCITEJB-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 319.36, ALogP 4.45, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: XRAQVGGXXBBGQA-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 377.4, ALogP 4.24, HBA 6, HBD 0, PSA 78.63, QED 0.49
Compound (SMILES): N#Cc1cnc(C(=O)[C@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: TVALGGMBIXIBRP-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 344.37, ALogP 4.33, HBA 5, HBD 0, PSA 76.12, QED 0.66
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: PTLQKIGLQLGNRL-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 396.45, ALogP 5.52, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: GVBZGAMPTJLCLJ-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.48, ALogP 5.3, HBA 7, HBD 0, PSA 91.52, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: TUXKBECWMQCQPK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.46, ALogP 5.21, HBA 6, HBD 1, PSA 102.52, QED 0.41
Compound (SMILES): O=C(c1ncco1)[C@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: ZYMUPRXSYFAWSN-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.39, ALogP 4.24, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIKey: ASLILWCUQSECNK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 391.42, ALogP 4.03, HBA 6, HBD 0, PSA 78.63, QED 0.47
Compound (SMILES): N#Cc1cnc(C(=O)[C@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIKey: MGLKICUYHKUUSH-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 358.4, ALogP 4.11, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: PSMKDAOLSHXOGN-NRFANRHFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.47, ALogP 5.3, HBA 5, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIKey: JIAUKJPVCPDMBB-NRFANRHFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.51, ALogP 5.09, HBA 7, HBD 0, PSA 91.52, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIKey: PVBXYDLYRSXNAM-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.48, ALogP 5, HBA 6, HBD 1, PSA 102.52, QED 0.39
Compound (SMILES): O=C(c1ncco1)[C@@H]1CCc2cc(-c3ccccc3)ccc2C1
InChIKey: JHEPBDLANPPKOW-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.36, ALogP 4.33, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@@H]2CCc3cc(-c4ccccc4)ccc3C2)o1
InChIKey: NDWJPYBSFHUIIR-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.4, ALogP 4.12, HBA 5, HBD 0, PSA 69.4, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)[C@@H]2CCc3cc(-c4ccccc4)ccc3C2)o1
InChIKey: VEICONFMSQRYSW-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.37, ALogP 4.2, HBA 4, HBD 0, PSA 66.89, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1CCc2cc(-c3ccccc3)ccc2C1
InChIKey: FKTFBJVEZUSJBH-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.45, ALogP 5.39, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(-c5ccccc5)ccc4C3)o2)n1
InChIKey: XCJYQTBTCKPUDK-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.48, ALogP 5.18, HBA 6, HBD 0, PSA 82.29, QED 0.32
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(-c5ccccc5)ccc4C3)o2)n1
InChIKey: GXVIOWILFYSQLD-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.46, ALogP 5.09, HBA 5, HBD 1, PSA 93.29, QED 0.45
Compound (SMILES): O=C(c1ncco1)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: BZYBMRSVCITEJB-MRXNPFEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 319.36, ALogP 4.45, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: XRAQVGGXXBBGQA-MRXNPFEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.4, ALogP 4.24, HBA 6, HBD 0, PSA 78.63, QED 0.49
Compound (SMILES): N#Cc1cnc(C(=O)[C@@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1
InChIKey: TVALGGMBIXIBRP-MRXNPFEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 344.37, ALogP 4.33, HBA 5, HBD 0, PSA 76.12, QED 0.66
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: PTLQKIGLQLGNRL-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.45, ALogP 5.52, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: GVBZGAMPTJLCLJ-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.48, ALogP 5.3, HBA 7, HBD 0, PSA 91.52, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: TUXKBECWMQCQPK-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.46, ALogP 5.21, HBA 6, HBD 1, PSA 102.52, QED 0.41
Compound (SMILES): O=C(c1ncco1)[C@@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: ZYMUPRXSYFAWSN-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 333.39, ALogP 4.24, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): COC(=O)c1cnc(C(=O)[C@@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIKey: ASLILWCUQSECNK-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.42, ALogP 4.03, HBA 6, HBD 0, PSA 78.63, QED 0.47