lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)CP(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: PVQBIXXNJNFMJI-OTJBPAGCSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 316.38, ALogP 3.01, HBA 2, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CP(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: PVQBIXXNJNFMJI-CJLROXEISA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.38, ALogP 3.01, HBA 2, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): CCOP(=O)(C[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)OCC
InChIKey: HKYADLMJLPBMTK-OIHMHFBDSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CCOP(=O)(C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)OCC
InChIKey: HKYADLMJLPBMTK-ZJNNMKFESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)CCP(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: STFAOGLCKXXEGQ-YXJUNQHRSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.4, ALogP 3.4, HBA 2, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CCP(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: STFAOGLCKXXEGQ-CXKHLATESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.4, ALogP 3.4, HBA 2, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): COP(=O)(CC[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)OC
InChIKey: MFZWGSSBRLDFPC-BIHUAPLPSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.46, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COP(=O)(CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)OC
InChIKey: MFZWGSSBRLDFPC-LIKKTTQLSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.46, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCOP(=O)(CC[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)OCC
InChIKey: GINFTWGTTFEVOG-JSNLTNBWSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.51, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): CCOP(=O)(CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)OCC
InChIKey: GINFTWGTTFEVOG-PRRWTPNDSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.51, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)CCO)[C@H]3CC[C@@H]2[C@H]31
InChIKey: SMOSCNXSYNWTCP-YXJUNQHRSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.42, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CCO)[C@H]3CC[C@@H]2[C@H]31
InChIKey: SMOSCNXSYNWTCP-CXKHLATESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.42, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)CCl)[C@H]3CC[C@@H]2[C@H]31
InChIKey: VSLAWTPHXJMTFI-OTJBPAGCSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.84, ALogP 4.07, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CCl)[C@H]3CC[C@@H]2[C@H]31
InChIKey: VSLAWTPHXJMTFI-CJLROXEISA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.84, ALogP 4.07, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: BXPVRUBHRVECPL-UNVMTRKTSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.4, ALogP 3.86, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: BXPVRUBHRVECPL-HEIVXVCXSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 236.4, ALogP 3.86, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CC[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: NLRJGBFARIFMGP-YXJUNQHRSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.43, ALogP 4.25, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: NLRJGBFARIFMGP-CXKHLATESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.43, ALogP 4.25, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C=C[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: UETSWYUUVWBKJB-YXJUNQHRSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.41, ALogP 4.02, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): C=C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: UETSWYUUVWBKJB-CXKHLATESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 248.41, ALogP 4.02, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): C=CC[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: DCSAZFQRSSTDDI-PNGDXFRZSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.44, ALogP 4.41, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): C=CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: DCSAZFQRSSTDDI-OJUAWKFGSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.44, ALogP 4.41, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CC(C)[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: SEYIQKOHINNOGC-DCXPXDSUSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.45, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC(C)[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: SEYIQKOHINNOGC-CNRFMZSYSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.45, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC(C)(C)[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: LMJXVUUPTOQKFE-GNRYUNBRSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.48, ALogP 4.88, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
InChIKey: FGZVLGOUUPQOAB-PRRWTPNDSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.47, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
InChIKey: FGZVLGOUUPQOAB-SIFVSHMBSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 298.47, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c2ccccc12
InChIKey: OJWSCRAZKRSYIB-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 274.12, ALogP 3.44, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2ccccc12
InChIKey: JMEJAQODRZEIDX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 229.67, ALogP 3.33, HBA 1, HBD 1, PSA 32.86, QED 0.59
Compound (SMILES): Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: YMTIEBMDXHJRKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 210.24, ALogP 2.26, HBA 2, HBD 2, PSA 58.88, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)c3ccccc3c2c1)c1ccccc1
InChIKey: HRGLGSFVRADZNM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 18610 nM (pChEMBL 4.730000019073486)
Descriptors: MW 314.34, ALogP 3.93, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(c1)[nH]c(=O)c1ccccc12
InChIKey: MEYJNJQWKBYQOS-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 309.28, ALogP 1.91, HBA 4, HBD 2, PSA 104.3, QED 0.33
Compound (SMILES): COC(=O)C(=O)CC(=O)c1ccc(-c2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIKey: AKVQCENOTRMGFB-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.33, ALogP 2.36, HBA 8, HBD 0, PSA 129.88, QED 0.18
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C(=O)CC(=O)C(=O)O)cc1[N+](=O)[O-]
InChIKey: KDKKTFKJWZJYAG-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.3, ALogP 2.27, HBA 7, HBD 1, PSA 140.88, QED 0.2
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(N2CCOCC2)cc1
InChIKey: QVJIOWDTBRJABF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 0.75, HBA 5, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIKey: FKWRPGPJLOACPH-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 242.23, ALogP 2.07, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1ccc2cc(C(=O)CC(=O)C(=O)O)ccc2c1
InChIKey: LEBHIBQBVRLSQP-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 256.26, ALogP 2.37, HBA 3, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1
InChIKey: LFRONLXCOYLKDF-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: CLAJILRTFGZQSR-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc2ccccc2c2ccccc12
InChIKey: IKECCCIWJQNGSY-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2cc3ccccc3cc2c1
InChIKey: KTUDOJBIRJCFFU-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1c2ccccc2cc2ccccc12
InChIKey: CEDKKOHSRGHOOR-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: ZXYDBRLYEJKZGT-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.31, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)CC(=O)C(=O)O
InChIKey: OHNDPODKZKSJNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.28, ALogP 1.88, HBA 6, HBD 1, PSA 114.54, QED 0.34
Compound (SMILES): Cc1ccc2oc3nc(C)c(C(=O)CC(=O)C(=O)O)cc3c(=O)c2c1
InChIKey: KVWKYQQJBMZAEQ-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.3, ALogP 2.18, HBA 6, HBD 1, PSA 114.54, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIKey: ZZXMOQIUIJJOKZ-ZLUOBGJFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.3, ALogP -3.86, HBA 6, HBD 6, PSA 207.7, QED 0.25
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-SFYZADRCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CCCNC1)N[N+](=O)[O-]
InChIKey: FBMZWGOJULAORJ-BDAKNGLRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.35, ALogP -1.73, HBA 6, HBD 6, PSA 158.2, QED 0.11
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@H]1CCCNC1)N[N+](=O)[O-]
InChIKey: FBMZWGOJULAORJ-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.35, ALogP -1.73, HBA 6, HBD 6, PSA 158.2, QED 0.11
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)NC1CCNCC1)N[N+](=O)[O-]
InChIKey: OHSLALLRTGBYED-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 301.35, ALogP -1.73, HBA 6, HBD 6, PSA 158.2, QED 0.11
Compound (SMILES): CN[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@H]1CN[C@H](C(N)=O)C1
InChIKey: RMYBKJVFOSIEEJ-VGMNWLOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.38, ALogP -3.01, HBA 7, HBD 7, PSA 187.3, QED 0.08
Compound (SMILES): CN[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@@H]1CCNC1
InChIKey: TWVNOOFKNQPMSV-BDAKNGLRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.35, ALogP -1.86, HBA 6, HBD 6, PSA 144.21, QED 0.1
Compound (SMILES): CN[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@@H]1CCCNC1
InChIKey: GKXXRRBFZPZEMJ-ZJUUUORDSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.38, ALogP -1.47, HBA 6, HBD 6, PSA 144.21, QED 0.11
Compound (SMILES): CN[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NC1CCNCC1
InChIKey: UEERDLDQHLCRAU-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.38, ALogP -1.47, HBA 6, HBD 6, PSA 144.21, QED 0.11
Compound (SMILES): CSc1nc(-c2ccccc2)n[nH]1
InChIKey: HKFUGORCXQUEIS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4464.54 nM (pChEMBL 5.349999904632568)
Descriptors: MW 191.26, ALogP 2.19, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIKey: CCQNHHHQXYOSMJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.15, ALogP 1.64, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CN1CCN(C(CN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: MQIVRDHELFCOQZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.61, ALogP 4.09, HBA 4, HBD 0, PSA 12.96, QED 0.57
Compound (SMILES): CN1CCN(C(CN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: RZPRCUSCBHXFID-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 460.64, ALogP 4.13, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): CN1CCN(C(CN2CCN(CCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: BIJCCQFBBNTKIO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.67, ALogP 4.52, HBA 4, HBD 0, PSA 12.96, QED 0.48
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: WQOPKMNALJBALB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 488.7, ALogP 4.91, HBA 4, HBD 0, PSA 12.96, QED 0.4
Compound (SMILES): O=C(CCCCC1CCS[Zn]S1)NC(Cc1c[nH]cn1)C(=O)[O-].[Na+]
InChIKey: GLGKCICLFLDJDO-UHFFFAOYSA-K
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.86
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: HACIOHWUGCOLEL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 502.72, ALogP 5.3, HBA 4, HBD 0, PSA 12.96, QED 0.35
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: ZPBDIJQSZTYFIY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.75, ALogP 5.69, HBA 4, HBD 0, PSA 12.96, QED 0.3
Compound (SMILES): CN1CCN(C(CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1
InChIKey: IBLBPEMZQKEEHM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.61, ALogP 4.09, HBA 4, HBD 0, PSA 12.96, QED 0.57
Compound (SMILES): CN1CCN(C(CN2CCN(CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1
InChIKey: LEKKRGFWNRBEDN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 460.64, ALogP 4.13, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): CN1CCN(C(CN2CCN(CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1
InChIKey: CMZHFIZOBLMUAU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.67, ALogP 4.52, HBA 4, HBD 0, PSA 12.96, QED 0.48
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1
InChIKey: PIVDMSMJLUSDBT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.7, ALogP 4.91, HBA 4, HBD 0, PSA 12.96, QED 0.4
Compound (SMILES): Fc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCNCC2)cc1
InChIKey: JEBZCEJQMHNUBU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.67, ALogP 4.57, HBA 4, HBD 1, PSA 21.75, QED 0.46
Compound (SMILES): CCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: ZVQKMPSKLZYTED-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 502.72, ALogP 5.3, HBA 4, HBD 0, PSA 12.96, QED 0.35
Compound (SMILES): CCCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: PUOFIUKMNQWOPF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 516.75, ALogP 5.69, HBA 4, HBD 0, PSA 12.96, QED 0.3
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: UESNQFLPADGGQE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.75, ALogP 5.69, HBA 4, HBD 0, PSA 12.96, QED 0.32
Compound (SMILES): Fc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCN(C3CC3)CC2)cc1
InChIKey: MDCVCAIQJRDIKA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 514.73, ALogP 5.44, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): Fc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: GCQHKDQJFHYIED-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 556.81, ALogP 6.61, HBA 4, HBD 0, PSA 12.96, QED 0.26
Compound (SMILES): Fc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KNBPAEKLDLQFCP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.77, ALogP 6.48, HBA 4, HBD 0, PSA 12.96, QED 0.21
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccccc2)CC1
InChIKey: PPOPMJMQVHENPH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 470.71, ALogP 4.77, HBA 4, HBD 0, PSA 12.96, QED 0.42
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2cccc(F)c2)CC1
InChIKey: ZKAVTUCXDDRHAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.7, ALogP 4.91, HBA 4, HBD 0, PSA 12.96, QED 0.4
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(Cl)cc2)CC1
InChIKey: NJQRVTFMTFWWTH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 505.15, ALogP 5.42, HBA 4, HBD 0, PSA 12.96, QED 0.36
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccccc2Br)CC1
InChIKey: DHBLNDNHOSFWJG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 549.6, ALogP 5.53, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2cccc(Br)c2)CC1
InChIKey: NTBLOUVNUSNVNG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 549.6, ALogP 5.53, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(Br)cc2)CC1
InChIKey: FCNCDDRBEIHYQX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.6, ALogP 5.53, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): Cc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCN(C)CC2)cc1
InChIKey: XZBKLRRYJOUOQG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 484.73, ALogP 5.08, HBA 4, HBD 0, PSA 12.96, QED 0.39
Compound (SMILES): COc1ccc(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCN(C)CC2)cc1
InChIKey: HMQVCJIGWYHYGP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.73, ALogP 4.78, HBA 5, HBD 0, PSA 22.19, QED 0.37
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: IHHDHTXBALMXOF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 538.7, ALogP 5.79, HBA 4, HBD 0, PSA 12.96, QED 0.32
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MYLVMERZWZYLLM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.7, ALogP 4.68, HBA 6, HBD 0, PSA 56.1, QED 0.22
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FBNHMHGIMMCLHO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.8, ALogP 6.44, HBA 4, HBD 0, PSA 12.96, QED 0.21
Compound (SMILES): CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1
InChIKey: RKFYMGYINDCBFS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.72, ALogP 4.35, HBA 5, HBD 1, PSA 38.98, QED 0.36
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCCc3c(Br)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: ULCBUFYAPVFUKG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 595.65, ALogP 6.45, HBA 4, HBD 0, PSA 12.96, QED 0.25
Compound (SMILES): COc1ccc(CCCCN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)c2ccccc12
InChIKey: LAGULULXSICSKS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.72, ALogP 4.92, HBA 5, HBD 0, PSA 22.19, QED 0.35
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCCc3c(O)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: XLLUJHDMWQXGMF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.75, ALogP 5.39, HBA 5, HBD 1, PSA 33.19, QED 0.35
Compound (SMILES): CCOc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: SWWNCLLHMVBWRH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.8, ALogP 6.09, HBA 5, HBD 0, PSA 22.19, QED 0.25
Compound (SMILES): CC(C)Oc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: LXYNSRGSZRHNAF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.83, ALogP 6.47, HBA 5, HBD 0, PSA 22.19, QED 0.23
Compound (SMILES): CCC(CC)N1CCN(C(CN2CCN(CCCCc3c(OC)ccc4ccccc34)CC2)c2ccc(F)cc2)CC1
InChIKey: JUBYDLVPVPMMFB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.83, ALogP 6.48, HBA 5, HBD 0, PSA 22.19, QED 0.22
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)CC1
InChIKey: SFMOJNODHLUPIP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 572.81, ALogP 6.23, HBA 5, HBD 0, PSA 22.19, QED 0.25
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)(C)C)CC2)CC1
InChIKey: MJMYQNMAQLMPKB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.8, ALogP 6.09, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: CZGZZLUJVRZYFA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 514.73, ALogP 5.42, HBA 4, HBD 0, PSA 12.96, QED 0.38
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: UOUWWVWWIQEODA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: MBWDVGJDHXOXCK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.79, ALogP 6.2, HBA 4, HBD 0, PSA 12.96, QED 0.27
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cccc(-c4ccccc4)c3)CC2)c2ccc(F)cc2)CC1
InChIKey: PHGQDMRWYCPIEF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccc(-c4ccccc4)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: BYSSGQJAFRAXOS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XHPVWBPEZTWPSN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccc(F)cc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: DRSLEYLXVNRDKA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cc(F)ccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VEHVBAJFWBANGR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: PAVIGVDFHAXYTL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(Cl)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VFCUBGIDVRNDJS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.21, ALogP 6.46, HBA 4, HBD 0, PSA 12.96, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: JBXYADWMJLOTTL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 542.79, ALogP 6.12, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): COc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: QQIBGMDABOGKGQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.79, ALogP 5.82, HBA 5, HBD 0, PSA 22.19, QED 0.3
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccccc3F)CC2)c2ccc(F)cc2)CC1
InChIKey: MZRITYKFWALVDP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1
InChIKey: OSBBNXANCGTXBW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VDJPVMKXBQABSL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: FBBUWUQOOSRYPX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 563.21, ALogP 6.46, HBA 4, HBD 0, PSA 12.96, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccccc2CCCN2CCN(CC(c3ccc(F)cc3)N3CCN(C(C)C)CC3)CC2)cc1
InChIKey: UMURJMSMTSOEKN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.79, ALogP 6.12, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2CCCN2CCN(CC(c3ccc(F)cc3)N3CCN(C(C)C)CC3)CC2)cc1
InChIKey: NCDIILRSQNVCDL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 558.79, ALogP 5.82, HBA 5, HBD 0, PSA 22.19, QED 0.3
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(C(C)(C)C)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: YJFGVOGMLJKANE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 584.87, ALogP 7.11, HBA 4, HBD 0, PSA 12.96, QED 0.25
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(-c4ccccc4)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: TXJRKEBVJVHFRQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 604.86, ALogP 7.48, HBA 4, HBD 0, PSA 12.96, QED 0.18
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: SHSTUQYXVMYBBE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 596.76, ALogP 6.83, HBA 4, HBD 0, PSA 12.96, QED 0.24
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(OC(F)(F)F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VYSCESBFRQRQCI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 612.76, ALogP 6.71, HBA 5, HBD 0, PSA 22.19, QED 0.22