lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: WJVCBJIKKKVWJS-GOTSBHOMSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.58, ALogP 3.64, HBA 5, HBD 2, PSA 125.52, QED 0.63
Compound (SMILES): COc1cc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)n2ccnc2)cc(OC)c1
InChIKey: ULAXXHKOZFRTFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.5, ALogP 4.48, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): COc1cc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)N2CCOCC2)cc(OC)c1
InChIKey: JEHXOVWZOPNFRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.54, ALogP 3.74, HBA 6, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): COc1cc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)N2CCN(C)CC2)cc(OC)c1
InChIKey: RJODTGUKPWQRSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.58, ALogP 3.65, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)n2ccnc2)cc1
InChIKey: WSOREAIXILTVLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.53, ALogP 5.58, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)N2CCOCC2)cc1
InChIKey: ALRDRJOEABTWMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.57, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCCCC2)cc1OC
InChIKey: BXPDPCVHWUNNAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 480.65, ALogP 6.02, HBA 5, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCN(C)CC2)cc1OC
InChIKey: DKPJEMUZJBYUEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.66, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2C(C)C)n2ccnc2)cc1
InChIKey: FYFGMKHYFZUPCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.61, ALogP 6.71, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCN(C)CC2)cc1
InChIKey: WLPDZOPIDDIINH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.69, ALogP 5.88, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)NC2CCCCC2)N2CCOCC2)c(C(C)C)c1
InChIKey: HFNNTECORZLVNK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.62, ALogP 4.66, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)NC2CCCCC2)N2CCN(C)CC2)c(C(C)C)c1
InChIKey: APQPRFMRKBLIHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.66, ALogP 4.57, HBA 4, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C(CC(C(=O)NC1CCCCC1)N1CCCCC1)c1cccc2c1CCCC2
InChIKey: VTLQZOSPDHVWFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.58, ALogP 4.44, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): O=C(CC(C(=O)NC1CCCCC1)n1ccnc1)c1cccc2c1CCCC2
InChIKey: MSJXSLKFFKQYOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.5, ALogP 4.02, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2cccc3c2CCCC3)n2ccnc2)cc1
InChIKey: OHWCNPZBPCNNLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.54, ALogP 5.34, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2cccc3c2CCCC3)N2CCOCC2)cc1
InChIKey: YMLSFSWFXRKQMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 434.58, ALogP 4.6, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)C(CC(=O)c2cccc3c2CCCC3)N2CCN(C)CC2)cc1
InChIKey: PRVBTUDGHOEEHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.62, ALogP 4.52, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: JLRSTRPIBMWOKM-CTSOBWNQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.47, ALogP 0.46, HBA 6, HBD 7, PSA 202.36, QED 0.19
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: KKZFIJSLXCDYKY-MRVPVSSYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 217.16, ALogP 0.4, HBA 3, HBD 4, PSA 103.78, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFBNCSCKKPMRAN-WUJQGWQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 854.97, ALogP -3.73, HBA 16, HBD 13, PSA 374.42, QED 0.02
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-BXETYFKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-ZHNJQXOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: TUWFEWCOJOCTPR-UGEVMRFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.112 nM (pChEMBL 9.949999809265137)
Descriptors: MW 841.92, ALogP -3.89, HBA 16, HBD 13, PSA 368.63, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(N)=O
InChIKey: MZNMFJGGDGWUEZ-WJVBQHSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 918.02, ALogP -2.29, HBA 16, HBD 13, PSA 368.63, QED 0.02
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cnc2ccccc2n1
InChIKey: UADJVJWTYUDZLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.45, ALogP 2.18, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(NCCN1CC=C(c2ccccc2)CC1)c1cnc2ccccc2n1
InChIKey: RZLIHUHVJPMTTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 358.45, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1cnc2ccccc2n1
InChIKey: LAAAZFYPNVKSLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.44, ALogP 2.32, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): O=C(NCCN1CC=C(c2ccc(F)cc2)CC1)c1cnc2ccccc2n1
InChIKey: JTFKGGVDRVUAII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.44, ALogP 3.29, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2n1
InChIKey: VLZQIWLNRAJLAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.89, ALogP 2.84, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(NCCN1CC=C(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2n1
InChIKey: WHRCPERZVQMREI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.89, ALogP 3.8, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)cc1
InChIKey: HKRRXXVVKCZIRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 375.48, ALogP 2.49, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): Cc1ccc(C2=CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)cc1
InChIKey: GZBJERWTCBNIEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.47, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C(NCCN1CCN(c2cc(F)cc(F)c2)CC1)c1cnc2ccccc2n1
InChIKey: ACOGYNPKOWYKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.43, ALogP 2.46, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(NCCN1CC=C(c2cc(F)cc(F)c2)CC1)c1cnc2ccccc2n1
InChIKey: ANPCJRRUWSZGAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 394.43, ALogP 3.43, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1cc(C)cc(N2CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)c1
InChIKey: QRQDRRFEPQKDRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.5, ALogP 2.8, HBA 5, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C2=CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)c1
InChIKey: WWRNBRQXALOFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.5, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: VQPKBEPTXUAIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 359.47, ALogP 3.39, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(NCCN1CC=C(c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: ATZIYDXZYAFTDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2ccccc2c1
InChIKey: HDSBGUDILWZRFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.46, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NCCN1CC=C(c2ccc(F)cc2)CC1)c1ccc2ccccc2c1
InChIKey: KYMBDZPDDMRWQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MPGNWZSKUZMCOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.92, ALogP 4.05, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(NCCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MBFFXMGCJADDMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.91, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: NQUXOQOVJODQDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 221.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.5, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): Cc1ccc(C2=CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: XDNUZYPRYUJTSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 370.5, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(NCCN1CCN(c2cc(F)cc(F)c2)CC1)c1ccc2ccccc2c1
InChIKey: LAVBCIVPPLNEIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 28.95 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.45, ALogP 3.67, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(NCCN1CC=C(c2cc(F)cc(F)c2)CC1)c1ccc2ccccc2c1
InChIKey: BUBMDQIXSUMGRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.45, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1cc(C)cc(N2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: QKNWDTWOKKHEMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.53, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1cc(C)cc(C2=CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: RUMLTPKMHVVBEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.52, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CC=C(c2ccccc2)CC1
InChIKey: YSVQLLNPDYCBTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.4, ALogP 3.07, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: WIRXLVFKWXZQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.85, ALogP 3.73, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CC=C(c2cc(F)cc(F)c2)CC1
InChIKey: YDQYMXKMPWRKNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.38, ALogP 3.35, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1cc(C)cc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: JHOAPADVMAMJKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.46, ALogP 2.72, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): Cc1cc(C)cc(C2=CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: PMNJGGVAOGYYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-OPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.46, ALogP 3.69, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)N/N=C/c2ccc(Br)cc2)c(C)c1
InChIKey: XRXAXUGEDLCJKJ-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.26, ALogP 4.53, HBA 2, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: MALSPTHTGYUNJG-UDWIEESQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.28, ALogP 4.73, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: QVNLLEFLGISSAQ-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.23, ALogP 4.22, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1F
InChIKey: ILGJGLKILKMTFU-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.22, ALogP 4.36, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: JUUCPUGVDNLCAC-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.78, ALogP 4.11, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccccc1F
InChIKey: BGTNAGJBMGGTLQ-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.32, ALogP 3.6, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1F
InChIKey: BSYQLHDMQOOMBE-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.35, ALogP 3.91, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1
InChIKey: VTPHTUYGQYTPBY-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.32, ALogP 3.6, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1F
InChIKey: YBANBMUCKJICHK-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.31, ALogP 3.74, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(/C=N/NC(=O)Nc2c(C)cccc2C)c1
InChIKey: YQQKYWUFJZHGPX-WOJGMQOQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 281.36, ALogP 3.77, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): CCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: MMIICRQLVCLGQO-XDHOZWIPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.39, ALogP 4.02, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(C)C)cc1
InChIKey: OECHWUOHRLHWLH-UDWIEESQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.41, ALogP 4.58, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): C#Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: RZVRTHUPYVFTAH-XDHOZWIPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 291.35, ALogP 3.44, HBA 2, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(I)cc1
InChIKey: WDNROICVDYUSQS-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.23, ALogP 4.06, HBA 2, HBD 2, PSA 53.49, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: WPZSCKLJSGBLPE-UFFVCSGVSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.33, ALogP 4.48, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C#N)cc1
InChIKey: PKMXDJNFSCMMCI-YBFXNURJSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.34, ALogP 3.33, HBA 3, HBD 2, PSA 77.28, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)o1
InChIKey: OAABJHWAZURJNK-LZYBPNLTSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.19, ALogP 3.81, HBA 3, HBD 2, PSA 66.63, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1cccs1
InChIKey: FRVFBQILKHSHBP-OQLLNIDSSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 273.36, ALogP 3.52, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)s1
InChIKey: MHODWNUDQWRHKJ-LZYBPNLTSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.26, ALogP 4.28, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)cc(Br)cc1F
InChIKey: OORWPXWITKQLBC-DNTJNYDQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.21, ALogP 4.5, HBA 2, HBD 2, PSA 53.49, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1Cl
InChIKey: DWYGHADSZWXGMA-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.67, ALogP 4.87, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(F)c1
InChIKey: RRMOJHOIRNCYHJ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.22, ALogP 4.36, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(Cl)c1
InChIKey: SUQBLUHZIXOIAQ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.67, ALogP 4.87, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(Br)cc1
InChIKey: HHIPDIHTXYSZPD-DEDYPNTBSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.25, ALogP 4.61, HBA 2, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NC(=O)N(C)/N=C/c1ccc(Br)cc1
InChIKey: PIRGRUNPNALKPR-YBFXNURJSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.25, ALogP 4.56, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): C#CCN(/N=C/c1ccc(Br)cc1)C(=O)Nc1c(C)cccc1C
InChIKey: GEUKDJWPMNYDQR-FYJGNVAPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 384.28, ALogP 4.57, HBA 2, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: QYXKIBPCGGROBL-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.3, ALogP 4.39, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1F
InChIKey: INAKTCQKRZXQIQ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.34, ALogP 4.54, HBA 3, HBD 2, PSA 102.25, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1
InChIKey: WAAVXOBLFJJUHY-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.35, ALogP 4.4, HBA 3, HBD 2, PSA 102.25, QED 0.28
Compound (SMILES): C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMVLYZKVDFJSCC-FIMBPPNMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 158.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.54, ALogP 2.96, HBA 6, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SCCAFBMPWRFHRT-GJECAEJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 173.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.57, ALogP 3.35, HBA 6, HBD 3, PSA 82.03, QED 0.47
Compound (SMILES): CCOC(=O)C(CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: HPYASOWAVYTFJW-XTNINKNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 496.6, ALogP 2.89, HBA 8, HBD 3, PSA 108.33, QED 0.5
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](NCC3CC3)CC1(c1cccc(O)c1)C2
InChIKey: IIUGSDSXFCBDCZ-NXMUZTMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human cloned kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.63, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.62
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIKey: AJYHHWYDOWTOKZ-HZPDHXFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of U69593-stimulated [35S]-GTP[gammaS] binding
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): O=C(c1ncco1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: MKVOCAFPRSAEQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 321.33, ALogP 4.04, HBA 5, HBD 0, PSA 61.56, QED 0.68
Compound (SMILES): CCCCCCC(C)OC(=O)C(Br)C(C)=O
InChIKey: VRAOLSZYHSGPPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of FAAH (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: HPBWJIMRZDSWSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.42, ALogP 5.11, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)C3CCc4cc(Oc5ccccc5)ccc4O3)o2)n1
InChIKey: HMPSIIGMOBWHPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.45, ALogP 4.89, HBA 8, HBD 0, PSA 100.75, QED 0.3
Compound (SMILES): O=C(c1ncco1)[C@H]1COc2cc(-c3ccccc3)ccc2C1
InChIKey: SIDCVFIUNMPKPH-MRXNPFEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.33, ALogP 3.78, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C(c1ncco1)[C@@H]1COc2cc(-c3ccccc3)ccc2C1
InChIKey: SIDCVFIUNMPKPH-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.33, ALogP 3.78, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(-c3ccccc3)ccc2C1
InChIKey: OVYARKANEPLOKI-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.42, ALogP 4.84, HBA 5, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(-c3ccccc3)ccc2C1
InChIKey: OVYARKANEPLOKI-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.42, ALogP 4.84, HBA 5, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): O=C(c1ncco1)[C@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIKey: GQLUGSLKMKLIDM-MRXNPFEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.36, ALogP 3.69, HBA 5, HBD 0, PSA 61.56, QED 0.67
Compound (SMILES): O=C(c1ncco1)[C@@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIKey: GQLUGSLKMKLIDM-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.36, ALogP 3.69, HBA 5, HBD 0, PSA 61.56, QED 0.67
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIKey: LKKWQRMAYIEENV-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.45, ALogP 4.75, HBA 6, HBD 0, PSA 74.45, QED 0.43
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIKey: LKKWQRMAYIEENV-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.45, ALogP 4.75, HBA 6, HBD 0, PSA 74.45, QED 0.43
Compound (SMILES): O=C(c1ncco1)C1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: UEAGALZXNFASJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.33, ALogP 3.9, HBA 5, HBD 0, PSA 61.56, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3COc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: XVSPGYWTOUYLIQ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.45, ALogP 4.75, HBA 8, HBD 0, PSA 100.75, QED 0.3
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3COc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: XVSPGYWTOUYLIQ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.45, ALogP 4.75, HBA 8, HBD 0, PSA 100.75, QED 0.3