lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nccn1CCCNS(N)(=O)=O
InChIKey: SIPDPZUFNBDQFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 218.28, ALogP -0.63, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(F)cc(F)c1)CC(=O)C(=O)O
InChIKey: QPNMZFJFCSWVAS-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1Cl)CC(=O)C(=O)O
InChIKey: KERGJECYZBBJCT-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1c(Cl)cccc1Cl)CC(=O)C(=O)O
InChIKey: CTUQLZDGNOOVRF-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(Cl)cc(Cl)c1)CC(=O)C(=O)O
InChIKey: TXKWHSYYGDZVOC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(Cl)c1)CC(=O)C(=O)O
InChIKey: GYVGQMOJEVZQSW-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): N#Cc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: IKXJXVDNMNNKPJ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): N#Cc1cccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: ULMRJJDQVZGZLX-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): N#Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: XYSCSOXLTGJXRG-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): COc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: KCMZLWSTJLSCOT-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: QBWLKFUOFUJIPG-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 341.36, ALogP 2.56, HBA 5, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: XVHNXTCWLAGBTC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.36, ALogP 2.78, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: LGBXCUAQHIUOHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 357.24, ALogP 5.62, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: KNUCAIOJOAOGJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 424.34, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZZNSTCGBKYJVKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XMEWECBJZOPGCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.23, ALogP 4.45, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: OGQIHASBDUUYTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.24, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: HWRMSAWZMPETAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.22, ALogP 3.84, HBA 5, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1noc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)n1
InChIKey: NCOYZGPRWXMZKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 384.24, ALogP 4.15, HBA 5, HBD 1, PSA 85.09, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cc[nH]n2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: VTPLTXZKMKTFBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.25, ALogP 4.18, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: IXVQEZZFBBXSMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LXIVCWUSTWHNJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 382.27, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZUSMKVXJJRSBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.27, ALogP 4.86, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1
InChIKey: UYYIYNBXGLEYLK-WITHESGTSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 450.6, ALogP 4.4, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnn1
InChIKey: ZQQBGKDGQXCFGG-HHBNHXTQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cnccn1
InChIKey: IQKHJOKQTJCWTF-HHBNHXTQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 < 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IQNGGJYKFADFHE-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.59, ALogP 4.1, HBA 6, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): CCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KDSNJNDUIRTNNR-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.48, ALogP 2.54, HBA 6, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: HSIWCIOUGIRMGE-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CCCN[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: KARBJGIUTPWBET-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(C)N[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FVAVMEQKDWJQEM-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: RPTJAEIJXWMLAQ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CCC)cc1
InChIKey: NULMTHNUHZPDMN-YMDOTSNGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 682.93, ALogP 8.5, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4nncn4CCC)cc2)CCCN3CC(C)C)cc1
InChIKey: AQXIPTPSJDOCRP-BPHJURSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells
Measurement: IC50 < 1.6 nM (pChEMBL 8.795999526977539)
Descriptors: MW 697.95, ALogP 8.14, HBA 8, HBD 1, PSA 104.57, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3Cc2cnn(C)c2)cc1
InChIKey: OTCWDIPDRRZBOS-KTYKBYJVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 734.97, ALogP 8.02, HBA 9, HBD 1, PSA 109.5, QED 0.08
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCN3CC(C)C)cc1
InChIKey: WQPGTNCTYYTOEZ-XMJKBRHQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 710.98, ALogP 9.13, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@H](C(=O)NO)C(C)C)cc1
InChIKey: YYOVZJXOBZVIQK-LHSJRXKWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 309.39, ALogP 1.73, HBA 4, HBD 2, PSA 81.62, QED 0.36
Compound (SMILES): C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIKey: KEIRAXFVAMECMP-VFOAQDGDSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 748.78, ALogP 2.12, HBA 16, HBD 2, PSA 228.47, QED 0.13
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F.Cl
InChIKey: VSTWQTBSAACIGV-RSAXXLAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.52, ALogP 3.99, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: UFZQKWQOEXXMRC-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 351.49, ALogP 5.22, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: MUBBINBGCICILP-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UUWIYANOKPHUQZ-NTZARQNWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 731.59, ALogP 3.59, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIKey: WWVGOVDLTMQAQT-RCMKLKEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 286.37, ALogP 3.06, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: WEEHADTZCAHCEM-KQXFHTIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1182.31
Compound (SMILES): CN1[C@@H]2CC[C@H]1C(c1ccccc1)C(c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-SOAISFHBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against radioligand [3H]nisoxetine binding at the norepinephrine transporter
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FDJNTRXHKYKJDR-MLHJIOFPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)C[C@H]1C2C[C@@H](C)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XNYVYLZVMYKJLQ-QWHCDLIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-RZAIGCCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-LJYOZPSBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CECSFCKUXJBSMW-IWEWVUNSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 451.65, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZRNYENFQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against Norepinephrine transporter using 0.5 nM [3H]-radioligand
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-NGTAMTFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: AJSUGOHRKILWCK-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 761.97, ALogP 3.7, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZGMIASWPKEYNA-CDMMCNGGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 1203.37
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-UWUNEBHHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LDQCWGIXZGDJNL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 456.46, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-CALCHBBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: JFSLOZHMGUEVQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.58, ALogP 5.87, HBA 5, HBD 3, PSA 106.49, QED 0.43
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: BPOAALXUMAXZIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.58, ALogP 4.69, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HKYNFPUDKGPKDB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.65, ALogP 4.09, HBA 6, HBD 2, PSA 118.95, QED 0.64
Compound (SMILES): CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: PABZNWOXICIOPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 460.63, ALogP 4.61, HBA 5, HBD 2, PSA 88.05, QED 0.68
Compound (SMILES): CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: ZNXXPZKXDKVVIC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.65, ALogP 5, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: LCNJPGQTVUJHBZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.64, ALogP 4.53, HBA 5, HBD 2, PSA 105.12, QED 0.64
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: AWROSJBGNHPYIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 490.65, ALogP 3.97, HBA 6, HBD 3, PSA 108.28, QED 0.54
Compound (SMILES): COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: MWSYDGNFQSXUAU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.68, ALogP 4.63, HBA 6, HBD 2, PSA 97.28, QED 0.54
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: AIMWCYZEKOOAKG-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 312.4, ALogP 2.49, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: OPCHXZNGOYKFPJ-JQWIXIFHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.49, ALogP 2.1, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1)CC2
InChIKey: QTKCIOLFYDHNAJ-VZIDAPDWSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.37, ALogP 0.45, HBA 5, HBD 3, PSA 80.04, QED 0.73
Compound (SMILES): Cn1cccc1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: JNFQGNNJCPRLFH-QMMMGPOBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.37, ALogP 1.35, HBA 5, HBD 2, PSA 72.94, QED 0.87
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccco1)CC2
InChIKey: BQXCSESDVDALSV-ZETCQYMHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 263.32, ALogP 1.61, HBA 5, HBD 2, PSA 81.15, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCc1ccc[nH]1)CC2
InChIKey: FSDSCIFVFZAKMK-QMMMGPOBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.35, ALogP 1.7, HBA 4, HBD 3, PSA 66.73, QED 0.77
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1ccc[nH]1)CC2
InChIKey: IBNFUXFWCOVOHE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 276.37, ALogP 1.59, HBA 4, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: MYQPPJPFDPDLOC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.26, ALogP 2.35, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: VALBVPDTALTKAF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.16, ALogP 3.11, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZNAGOGJXYGJLEM-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.43, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)sc2C1
InChIKey: QKXWPQGVSJQBDG-YUZLPWPTSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 2.35, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1)CC2
InChIKey: VUAHISPVYZJISX-ZHLJYLQZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.4, ALogP 0.7, HBA 5, HBD 3, PSA 80.04, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccc[nH]1)CC2
InChIKey: ZKLOSMHXLGELFE-ZETCQYMHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.34, ALogP 1.34, HBA 4, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: FSDKHDIOBLPZEK-ZETCQYMHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.23, ALogP 2.1, HBA 4, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-YFKPBYRVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: YGDBILPOXJTBJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.5, ALogP 4.4, HBA 4, HBD 3, PSA 101.8, QED 0.7
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: LLLBIEUKEVAJMI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 4.74, HBA 5, HBD 2, PSA 94.04, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: DALZRKQIMZJIKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.66, ALogP 4.57, HBA 5, HBD 2, PSA 105.12, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SREKLVZBGOOWFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.68, ALogP 4.14, HBA 6, HBD 2, PSA 118.95, QED 0.6
Compound (SMILES): COCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: FOWKLHQOYBAAQY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 4.64, HBA 5, HBD 3, PSA 102.83, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YHNSOVKRVXWDLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.67, ALogP 4.04, HBA 6, HBD 3, PSA 127.74, QED 0.45
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: VZBIYJBIGRPSOL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.68, ALogP 4.01, HBA 6, HBD 3, PSA 108.28, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: LPSHFMAZVFWNPX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.65, ALogP 4.28, HBA 6, HBD 3, PSA 106.07, QED 0.51
Compound (SMILES): CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: LTFWKFKMJBATIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 462.6, ALogP 4.09, HBA 5, HBD 4, PSA 122.7, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: KVTCLWZZBAIUNQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)n1
InChIKey: OVRWOXAUBMLRHV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 364.41, ALogP 3.51, HBA 4, HBD 3, PSA 118.87, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)n1
InChIKey: VMGGYSQUCLDMQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 3, PSA 124.66, QED 0.73
Compound (SMILES): CC1(C)CC=C(c2cc(CCC(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: UCMNQANAVJHVEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.48, ALogP 3.55, HBA 4, HBD 3, PSA 124.66, QED 0.7
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: KSSUPGRPFLARDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: ZRBHOXZJRFQVDF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: OAHQBHZVIMWXNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.54, ALogP 2.65, HBA 6, HBD 2, PSA 128.18, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1
InChIKey: RBPRPTLMEWSCMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GST-tagged human glucocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.42, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)N[C@@H]1CC[C@@H](C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1
InChIKey: JMSGNVAFJFRXTL-NLDZOOGBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 612.56, ALogP 6.34, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IYAVTZWBGCXXFI-OCBJUFRSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 559.55, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: YVDZLBQGUSUPTC-YABBVRICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.43, ALogP 5.05, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: AXXCMOIEGOZRPQ-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 602.4, ALogP 7.25, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: WOSGPVNODROINW-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 569.49, ALogP 6.22, HBA 3, HBD 1, PSA 41.57, QED 0.38