lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1NC(=O)CC1NCCNC1=O
InChIKey: RMQFTRVOJLPICI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 0.67, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1C(C)(C)C2
InChIKey: IZVBCHIGADVWGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 3.18, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCN(Cc4ccccc4)CC3)nc21
InChIKey: MHININBZRWUWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.49, ALogP 3.57, HBA 7, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-n2ccc3ccccc32)s1
InChIKey: ONBRKGUKNWYCAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 313.43, ALogP 2.98, HBA 4, HBD 1, PSA 37.27, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(NCCN3CCOCC3)c12
InChIKey: GVXKOCFZEKVZCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 1.45, HBA 8, HBD 1, PSA 89.72, QED 0.79
Compound (SMILES): CCN(CC)CCn1c(NCc2ccncc2)nc2ccccc21
InChIKey: PZUVTFZRWUJJPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.39, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(Cl)cc2)c2cnn(C)c2n1
InChIKey: JCBGKTRYRXVDBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 330.82, ALogP 3.61, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCCCN(C)CCNc1nc(C)nc2oc(C)c(C(=O)OCC)c12
InChIKey: LKYJHRQYTBEXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 4169 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.45, ALogP 3.16, HBA 7, HBD 1, PSA 80.49, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2nn3c(-c4ccccc4C)nnc3s2)c1
InChIKey: VABURYAFIGPWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.72, HBA 6, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN2CCCCC2C1
InChIKey: TVWGEPDCZBJOQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.7, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCOC(=O)C1=CCc2nc(C)nc(NCCN(C)C)c21
InChIKey: XTJVRHIAKSFNOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.37, ALogP 1.26, HBA 6, HBD 1, PSA 67.35, QED 0.8
Compound (SMILES): Cc1ccc2onc(CNC(=O)N3CCN(C)CC3)c2c1
InChIKey: DBBQXPZCMADGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 8928 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.35, ALogP 1.59, HBA 4, HBD 1, PSA 61.61, QED 0.91
Compound (SMILES): CN1CCN(CCNC(=O)c2cc3ccc4cccnc4c3[nH]2)CC1
InChIKey: TUDFEQATLUXOMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 1.69, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): CC1CCCCN1CCNC(=O)c1noc2c1CCc1sccc1-2
InChIKey: RWJVDLIHVQECPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.11, HBA 5, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): Cc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)[nH]1
InChIKey: CDBFXSWRIGCJIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 1.75, HBA 8, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(CNCCN3CCOCC3)ccc21
InChIKey: HXTAEICWENAHHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 0.3, HBA 6, HBD 1, PSA 51.43, QED 0.81
Compound (SMILES): CCc1nnc2c(NCCC3=CCCCC3)nc3ccccc3n12
InChIKey: QYGVNEXOQDMVJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 4.14, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3C)c1
InChIKey: GAAPXXSBEUALNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.49, ALogP 3.58, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1C
InChIKey: KGVCXMBIHCWOCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 0.15, HBA 7, HBD 1, PSA 80.98, QED 0.8
Compound (SMILES): CCN1Cc2cccc(CNc3ccc(C)c(F)c3)c2C1
InChIKey: OZZQXBNGLFBYKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5627 nM (pChEMBL 5.25)
Descriptors: MW 284.38, ALogP 4.08, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCC(=O)Nc1nn2c(-c3cccc(C)c3)nnc2s1
InChIKey: IMLISPBCIBHDCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 9223 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.35, ALogP 2.51, HBA 6, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)on1
InChIKey: QRNSIOOKFAKYGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 0.05, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(C)CC3)nc3c2cnn3C)c1
InChIKey: OCGQAKYJZXVEPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.43, ALogP 1.87, HBA 8, HBD 1, PSA 71.34, QED 0.77
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3cnn(C)c3n2)CC1
InChIKey: VIJUXAMFDQXDIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 357.85, ALogP 2.51, HBA 7, HBD 1, PSA 62.11, QED 0.78
Compound (SMILES): CCCNc1nc2ccc(C)cc2n2nnnc12
InChIKey: KFRVBXYDKXDGAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.29, ALogP 1.8, HBA 6, HBD 1, PSA 68, QED 0.76
Compound (SMILES): Cc1ccc(C2=NC3(CCNCC3)NC2=O)cc1C
InChIKey: KYEKMSKLQUJHLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 1.3, HBA 3, HBD 2, PSA 53.49, QED 0.8
Compound (SMILES): CN(C)CCNC(=O)c1nc(-c2cccnc2)no1
InChIKey: SCYOQQYJUPDLIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 0.42, HBA 6, HBD 1, PSA 84.15, QED 0.84
Compound (SMILES): CN1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1
InChIKey: BWUTXHHNGUYPGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 323.4, ALogP 1.86, HBA 7, HBD 1, PSA 62.11, QED 0.79
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: LBJIAISWCLQLQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.45, ALogP 3.71, HBA 7, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): Cc1cccc(CN2CCNC(=O)C2CC(=O)O)c1
InChIKey: SNRZZMQDPXZXDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 0.77, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1noc(C(=O)NCCN2CCOCC2)c1Cl
InChIKey: LWZBTOVRCATRRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 0.7, HBA 5, HBD 1, PSA 67.6, QED 0.87
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)c3cnn(C)c3n2)CC1
InChIKey: UJCAPNCAYLPTMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.39, ALogP 2, HBA 7, HBD 1, PSA 62.11, QED 0.79
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2C)c2cnn(C)c2n1
InChIKey: JZPDNECCYSMTPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.41, ALogP 3.26, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1noc2ncnc(NCCN3CCOCC3)c12
InChIKey: HMHWGHODQCRBSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 0.67, HBA 7, HBD 1, PSA 76.31, QED 0.87
Compound (SMILES): Cc1ccc(CCNc2nc3ccc(C)cc3n3nnnc23)cc1
InChIKey: SYDVPDYVLXOVDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.94, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1.Cl
InChIKey: HLNQSFAFOOOOLK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc4ccccc4c3)cc2)cc1.Cl
InChIKey: PORSUJKCQKVEDA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.57, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2ccccc2c1.Cl
InChIKey: SNGSLMRXLPOCET-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.61, ALogP 7.08, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CO[C@@H](C(=O)N[C@@H](CCN(C)C)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: GADDLFVSLQEOBU-PEADMDKFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.5, ALogP 4.34, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CN(C)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.Cl
InChIKey: SEHQGSBDJSWQQU-BQAIUKQQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NC(CCN1CCCCC1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: RINPJDQMKHSHEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433, ALogP 6.35, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(NC(CCN1CCCCC1)c1ccc(Cl)cc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: SFTLZTQCCPVSOT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.9, ALogP 4.69, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN(C)CC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.Cl
InChIKey: SEHQGSBDJSWQQU-GNAFDRTKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CN(C)CC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1.Cl
InChIKey: HLNQSFAFOOOOLK-YCBFMBTMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CN(C)CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FRHNJRGRIAUKRZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.96, ALogP 5.82, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)CC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1.Cl
InChIKey: HLNQSFAFOOOOLK-HZPIKELBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CN(C)CCCC(NC(=O)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: BNNFDKDTLYXDQK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.86, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CO[C@@H](C(=O)N[C@H](CCN(C)C)c1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: NGGZHQJIHQNUBN-STYNFMPRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.89, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccc3ccccc3c2)c1)c1ccc2ccccc2c1.Cl
InChIKey: ZLQVNOGMNHHFRM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.61, ALogP 7.08, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CO[C@@H](C(=O)N[C@@H](CCN(C)C)c1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: NGGZHQJIHQNUBN-GRTNUQQKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.89, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CO[C@@H](C(=O)N[C@H](CCN(C)C)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: GADDLFVSLQEOBU-OHIDFYLOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 376.5, ALogP 4.34, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2ccccc2c1.Cl
InChIKey: YRCORYFYZSRLJO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CN(C)c1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: PNTMGLLXKMAHJM-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.52, ALogP 4.12, HBA 5, HBD 3, PSA 95.85, QED 0.36
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: YFSJPNKAWKKQSL-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 459.55, ALogP 5.72, HBA 4, HBD 3, PSA 92.61, QED 0.28
Compound (SMILES): N[C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIKey: ZNOYOLGWROHHHR-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: XNTHEVROOFPCLS-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.58, ALogP 5.78, HBA 5, HBD 3, PSA 92.61, QED 0.28
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: XFSGQISORHPKEK-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.52, ALogP 4.93, HBA 4, HBD 3, PSA 92.61, QED 0.35
Compound (SMILES): CCc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: OEHOCIQYICKICV-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.53, ALogP 5.29, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: NOCALIPCASBYIV-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 466.57, ALogP 5.18, HBA 6, HBD 3, PSA 105.5, QED 0.3
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(CO)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: HGIMPTZRANHUPB-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 4022 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 3.67, HBA 4, HBD 3, PSA 84.16, QED 0.46
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: YIQMXPTWYACPKW-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.53, ALogP 5.05, HBA 4, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CCc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: LXOWCBOCRHDOIH-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 411.51, ALogP 4.62, HBA 4, HBD 3, PSA 92.61, QED 0.36
Compound (SMILES): Nc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: AWGLCZVLVUELKQ-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 398.47, ALogP 3.64, HBA 5, HBD 4, PSA 118.63, QED 0.35
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3ccccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: DHLBSEUGYOJYMB-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 393.49, ALogP 5.33, HBA 3, HBD 2, PSA 63.93, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: QMGXJRYZCNWMOA-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: CGUVHVMACLRYNH-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 395.47, ALogP 4.12, HBA 5, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNOOWRUDBQSIPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: JTTVRYLZSDQOTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KTDPNBIMPLZPCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 491.56, ALogP 5.3, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2c([nH]1)CCCC2
InChIKey: OUJJMSXELFZLCE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.49, ALogP 3.57, HBA 3, HBD 4, PSA 111.29, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)C1=CC2CCCC2N1
InChIKey: LLLZMXAUGGNSJN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.48, ALogP 2.71, HBA 4, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccco1
InChIKey: UCRLHEGXDVZBKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.38, ALogP 2.96, HBA 4, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cnc2ccccc2c1
InChIKey: QFKUSQAZTJARJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 439.47, ALogP 3.91, HBA 4, HBD 3, PSA 108.39, QED 0.4
Compound (SMILES): O=c1ccn(CCCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIKey: XKMKGRDSBTULLP-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor expressed in NG108-15 hybrid cells assessed as inhibition of 1 uM UTP-induced intracellular calcium release preincubated 30 mins before UTP challenge by fluorescence assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 408.13, ALogP -0.27, HBA 8, HBD 5, PSA 205.45, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cccs1
InChIKey: KVZMELHNNKYKAS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.45, ALogP 3.43, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1nccc2ccccc12
InChIKey: GCNYQSFKRKWGIK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 439.47, ALogP 3.91, HBA 4, HBD 3, PSA 108.39, QED 0.4
Compound (SMILES): O=C(CC(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)N/C=C/c1ccccc1
InChIKey: FJFOJWLULNJRDU-FOCLMDBBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.51, ALogP 3.23, HBA 4, HBD 4, PSA 124.6, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)C1=Cc2ccccc2C1
InChIKey: KDUABGHADAVNCI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.47, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)nc3)CC2)c2ccccc21
InChIKey: PJMYDEQCYLNZPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.92, ALogP 3.08, HBA 4, HBD 1, PSA 82.61, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)cn3)CC2)c2ccccc21
InChIKey: ZIQZGXAUADHSCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.92, ALogP 3.08, HBA 4, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: DFDPXRBADZPGJO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 427.53, ALogP 3.23, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: ZLYAPBVISZMDLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 489.6, ALogP 4.26, HBA 4, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2ccccc21
InChIKey: GQZHKIYCZBNCJW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.59, ALogP 4.82, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)c2ccccc21
InChIKey: ZGGZBXXWELRFPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.55, ALogP 3.22, HBA 5, HBD 1, PSA 87.54, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4nccs4)cc3)CC2)c2ccccc21
InChIKey: CYTJNXWZAKEWHF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21
InChIKey: JYZQIIGKTXYDBZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.54, ALogP 2.61, HBA 6, HBD 1, PSA 100.43, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cccnc3)CC2)c2ccccc21
InChIKey: ONNPWTVADLJTSX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.43, HBA 4, HBD 1, PSA 82.61, QED 0.86
Compound (SMILES): CCCNC(=O)Oc1cccc(-c2nc3ccccc3o2)c1
InChIKey: VWTFAQPOTOAJGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.33, ALogP 3.99, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCNC(=O)Oc1cccc(-c2nc3ncccc3o2)c1
InChIKey: SJKYEUMESPAGFJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.31, ALogP 3.39, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCCNC(=O)Oc1cccc(-c2nc3ncncc3o2)c1
InChIKey: YTTFEZYAHNDKIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.3, ALogP 2.78, HBA 6, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): C[C@@H]1COC(c2cccc(OC(=O)NC3CCCCC3)c2)=N1
InChIKey: NCCSZHDKFOVLIM-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.37, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): CCCNC(=O)Oc1cccc(C2=NCCO2)c1
InChIKey: JLCYRBIRENXOKD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 248.28, ALogP 1.96, HBA 4, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(C2=NCCO2)c1
InChIKey: CZLZSOGCPCYELR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.32, ALogP 2.49, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C2=NCCO2)c1
InChIKey: FMWYTVROQHKGLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 288.35, ALogP 2.88, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): CC1(C)COC(c2cccc(OC(=O)NC3CCCC3)c2)=N1
InChIKey: WHGPRPSBSMACTH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.37, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): CC1(C)COC(c2cccc(OC(=O)NC3CCCCC3)c2)=N1
InChIKey: JSBWZYZLXUZPRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIKey: MBJNJAOAXPKGHD-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.47, ALogP 4.5, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): C[C@H]1COC(c2cccc(OC(=O)NC3CCCC3)c2)=N1
InChIKey: ZUEJGUJAARQGPW-NSHDSACASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 288.35, ALogP 2.88, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C2=N[C@H](Cc3ccccc3)CO2)c1
InChIKey: MBJNJAOAXPKGHD-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.47, ALogP 4.5, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): C[C@H]1COC(c2cccc(OC(=O)NC3CCCCC3)c2)=N1
InChIKey: NCCSZHDKFOVLIM-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 302.37, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): COC(=O)[C@H]1COC(c2cccc(OC(=O)NC3CCCCC3)c2)=N1
InChIKey: HAMTZHORKYWWPS-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain assessed as by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.38, ALogP 2.43, HBA 6, HBD 1, PSA 86.22, QED 0.85
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-SXISEVPCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glycogen synthesis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-FEZPFBHMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glycogen synthesis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O
InChIKey: PWCVOPRZVQEZQR-QICUOKTJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 566.56, ALogP 3.15, HBA 11, HBD 3, PSA 165.89, QED 0.47
Compound (SMILES): Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@@](C)([C@@H]1OC(=O)C[C@H]1O)O2
InChIKey: YSURVZRGQKOUAG-QXBVHLSASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 566.56, ALogP 3.15, HBA 11, HBD 3, PSA 165.89, QED 0.47
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PMNXCGMIMVLCRP-ZHACJKMWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 226.28, ALogP 3.66, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PIEBWUHNLFOEHS-ACCUITESSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 240.3, ALogP 4.05, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SOKFWRPORPTXSA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 242.32, ALogP 3.62, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SVTOZBWTNXWWDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 256.35, ALogP 4.01, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CCCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: KVLMFFRRCDTRCT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.37, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2)cc1
InChIKey: URFNSYWAGGETFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HSQPVXYXQYREJB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 256.35, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NO)N[N+](=O)[O-]
InChIKey: IEJUAGSJJDOOMV-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 372.77, ALogP 0.03, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccccc1I)C(=O)NO)N[N+](=O)[O-]
InChIKey: FNMVBIGRXKCAGO-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 464.22, ALogP -0.02, HBA 6, HBD 6, PSA 169.48, QED 0.06
Compound (SMILES): CN1CCN(c2cc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1
InChIKey: NBZUOYQZKBUFGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.45, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2cc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1
InChIKey: GLRLTCIJLBXDEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.46, ALogP 2.68, HBA 5, HBD 2, PSA 85.77, QED 0.68