lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIKey: BPXYTXXFLQUXFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.64, ALogP 3.42, HBA 5, HBD 0, PSA 73.4, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: WSXMMXMXSWZQOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.02, ALogP 4.61, HBA 4, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HWSMMNKRBIFEDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.57, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: BTGWCFVBMYAJIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 472.59, ALogP 3.83, HBA 5, HBD 0, PSA 76.88, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: BPDXEOHDRPKAKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 525.67, ALogP 3.36, HBA 6, HBD 0, PSA 87.23, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: WPAPODFGOZXFLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.47, ALogP 2.41, HBA 7, HBD 2, PSA 116.59, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)c1.O=CO
InChIKey: QGFBWPZGQZAHLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 525.67, ALogP 3.36, HBA 6, HBD 0, PSA 87.23, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
InChIKey: GBXSOZDYCSBLQX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.47, ALogP 1.51, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2
InChIKey: XHILZVTVIKVPKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.44, ALogP 2.05, HBA 7, HBD 3, PSA 136.46, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2
InChIKey: RNPYGOUJOKJBQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 399.5, ALogP 2.8, HBA 7, HBD 2, PSA 116.59, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: ALWGROOEKGXBRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.56, ALogP 4.24, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: OXLSTDPYCCQCDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.56, ALogP 4.24, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
InChIKey: FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2
InChIKey: QENBZBQERGRPHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.52, ALogP 3.19, HBA 7, HBD 2, PSA 116.59, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
InChIKey: ULSULMMOPVCYQW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 1.26, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: UAXNNGUDPWZOKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: OJPCZEDCYHLAEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2
InChIKey: ICDYHYNUXPDZEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIKey: UGOGQLRJKMMHMF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIKey: ONRGYKGRPVMXIR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.54, ALogP 3.67, HBA 7, HBD 3, PSA 136.46, QED 0.44
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
InChIKey: PWAQSKSFOYUNMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 320.43, ALogP 3.83, HBA 4, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2
InChIKey: HOBWYNFQYPRIDL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 494.98, ALogP 3.3, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
InChIKey: XFIVQANHMYEPDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.42, ALogP 3.97, HBA 4, HBD 1, PSA 38.49, QED 0.78
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2
InChIKey: KJGSLJURFWWLOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
InChIKey: VGVAYDIHTPWEKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 354.88, ALogP 4.48, HBA 4, HBD 1, PSA 38.49, QED 0.74
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: ZGPGDMLZVXIWAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.33, ALogP 4.59, HBA 4, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
InChIKey: QEMMIBZQGYYMNU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.46, ALogP 4.22, HBA 4, HBD 1, PSA 38.49, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-RUZDIDTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
InChIKey: HFHWEFNEZUUCLY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 4.36, HBA 4, HBD 1, PSA 38.49, QED 0.57
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: QLIVPGJLVJVMJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 4.98, HBA 4, HBD 1, PSA 38.49, QED 0.49
Compound (SMILES): CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
InChIKey: CFBLMCGUBGGURK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.44, ALogP 2.85, HBA 5, HBD 2, PSA 58.72, QED 0.77
Compound (SMILES): CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
InChIKey: APMCQNBYSJNSHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.43, ALogP 2.99, HBA 5, HBD 2, PSA 58.72, QED 0.76
Compound (SMILES): CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
InChIKey: ZXTNAQHXTXATFR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.47, ALogP 3.24, HBA 5, HBD 2, PSA 58.72, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: BZQDCQHUEYPQIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.49, ALogP 3.17, HBA 7, HBD 3, PSA 127.59, QED 0.51
Compound (SMILES): CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
InChIKey: CLVQITJMWWKDJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.37, ALogP 4.01, HBA 5, HBD 2, PSA 58.72, QED 0.51
Compound (SMILES): COc1ccc(Sc2ccccc2N)c(CN(C)C)c1
InChIKey: SZDGGXPDQJKRHQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CN(C)Cc1cc(O)ccc1Sc1ccccc1N
InChIKey: WTZRMYOBIYKNQJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.39, ALogP 3.19, HBA 4, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: NAJFOBIBNBUZAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.52, ALogP 3.56, HBA 7, HBD 3, PSA 127.59, QED 0.44
Compound (SMILES): O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 380.35, ALogP -2.04, HBA 8, HBD 4, PSA 174.14, QED 0.2
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: AHPZPEPKIIZAJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.52, ALogP 1.9, HBA 8, HBD 4, PSA 156.69, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: YHWFSBOTUBZNFO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIKey: YSDAMWLCNDERLC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: WAMCIKGNVJZNAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.57, ALogP 2.34, HBA 8, HBD 3, PSA 153.53, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: MNEZWRIUOPOINT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.52, ALogP 3.15, HBA 8, HBD 3, PSA 145.69, QED 0.46
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: YTQRMQYHTODFGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.5, ALogP 4.09, HBA 7, HBD 2, PSA 131.15, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: JJWMJWGVQCRRFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 537.49, ALogP 4.72, HBA 7, HBD 2, PSA 116.59, QED 0.33
Compound (SMILES): CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIKey: IPXPSGDBCIRUBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2
InChIKey: UERMDDSMFCIPGD-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.49, ALogP 5.13, HBA 6, HBD 2, PSA 107.36, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21
InChIKey: LBTREMHIJGMYQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1cccn21
InChIKey: FDOURPSVRVOTSM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 275.27, ALogP 2.46, HBA 3, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-hLO2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 674.02, ALogP 10.7, HBA 4, HBD 4, PSA 80.92, QED 0.17
Compound (SMILES): COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)cc(-c3ccc4c(-c5c(O)cc(O)c6c5C[C@@H](C)N[C@@H]6C)c(C)cc(OC)c4c3O)c(O)c12
InChIKey: BWZFGUKJQQFBKY-MOUTVQLLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-hLO2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1cccn21
InChIKey: NYLUTJXGPIFQKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.27, ALogP 2.16, HBA 4, HBD 3, PSA 86.6, QED 0.43
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCC1
InChIKey: STVDQGCZRYZCTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.77, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: ULNISCUYEQNWHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to full length human CDK2 (1 to 298 residues) expressed in bacterial expression system by KINOMEscan competition assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccn12
InChIKey: XQMVGASZQFWMGU-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2n1CCCC2
InChIKey: TVSPMOBQMRBHKM-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 2.09, HBA 7, HBD 0, PSA 110.7, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncn1C
InChIKey: OUTSXZNLLFOFRA-OVCLIPMQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 1.29, HBA 7, HBD 0, PSA 110.7, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ncc2ccccn12
InChIKey: HSSUHUSEEATZRV-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ncn2ccccc12
InChIKey: GGOBUVOABVKONT-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn(C)c2ccccc12
InChIKey: CYGPZGPUQYTDIU-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.05, HBA 6, HBD 0, PSA 97.81, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1onc2ccccc12
InChIKey: UZHZBVBRVGUDPH-LICLKQGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.38, ALogP 2.7, HBA 7, HBD 0, PSA 118.91, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1coc2ccccc12
InChIKey: BMFMJWQFQVDCKQ-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 3.3, HBA 6, HBD 0, PSA 106.02, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1csc2ccccc12
InChIKey: VPBQISOAPDRGBH-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.77, HBA 6, HBD 0, PSA 92.88, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cccc2ccccc12
InChIKey: GZLYDOBJMZEPBB-DEDYPNTBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.71, HBA 5, HBD 0, PSA 92.88, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ccnc2ccccc12
InChIKey: GFSHICSFPIHSQR-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccc2c1
InChIKey: SDAGGAYSPROREN-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccccc12
InChIKey: WIIIUNYKSWAJNS-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccc(Br)cc12
InChIKey: ZZRQEQBBIOJFEF-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2cc(Br)ccc12
InChIKey: LTENZSCRXMTCGU-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2c(Br)cccc12
InChIKey: YWACQWOZGPPFKN-UFFVCSGVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant p110delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: HXWOKTOKXJLLRZ-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc3cccnc23)c(C(C)C)c1
InChIKey: FTVVWDGOAFUJEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.58, ALogP 6.41, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-TTWOZLTLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT receptor in human platelet membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-ZYYOCXGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT receptor in human platelet membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)cc1
InChIKey: FQIIAMSIGINTCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-MSIVUJLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT receptor in human platelet membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-ZFSUVSKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT receptor in human platelet membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at IP receptor in human primary platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.53, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.63, ALogP 3.9, HBA 7, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc(C)[nH]3)c2)cc1
InChIKey: AFFLOKIJBAPXDH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: GBGLMAYDVAMCSR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.02754 nM (pChEMBL 10.5600004196167)
Descriptors: MW 314.39, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): N=C(N)NCCCC(CS)C(=O)O
InChIKey: JOVIPJZDTSYNNW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 205.28, ALogP -0.12, HBA 3, HBD 5, PSA 99.2, QED 0.18
Compound (SMILES): COc1cccc(OCCNC(C)=O)c1
InChIKey: VVQJGZNKMCZNDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 209.24, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: INQLNSVYIFCUML-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: JGKVLOVOUVLRSP-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP dehydrogenase 2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 673.51, ALogP 0.89, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): OC[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: JIAPKIWZYOTZQP-KBEZCGTCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.29, ALogP 0.64, HBA 9, HBD 4, PSA 117.35, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: DXZPRFRRCBFUQL-DLHOMVGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.32, ALogP 0.39, HBA 9, HBD 4, PSA 126.22, QED 0.36
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: OATZXEKAXIIRDK-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IGBSCAPBRUMDPX-LNMMVMNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 670.81, ALogP 2.04, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FGEXLQKMIJWUIY-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.44, ALogP 2.55, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NVEOTSPQRXNTEA-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 365.43, ALogP 3.13, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: WGTWQHQAJDQPEW-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 405.52, ALogP 2.47, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: VUFJIPWRAIIGQA-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 3.05, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PMSJHLLBCDOJAE-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.43, ALogP 1.94, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NKCMINBLFYGDJZ-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 2.52, HBA 4, HBD 1, PSA 87.57, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: BXSPGECKGKAUCR-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.51, ALogP 1.87, HBA 6, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YJBLORWBSQLNFW-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.44, ALogP 1.71, HBA 7, HBD 2, PSA 142.74, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NSDMBIOAMTZMED-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.49, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: GYLCNFGXAVLQBI-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.48, ALogP 3.34, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: KJOVWWTWOVUHSB-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.4, ALogP 3.22, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: PUBARVPHTAEUJQ-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.48, ALogP 2.15, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YVCXCHMORKNFGU-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SZTBUYMVXLGMJO-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: DFWYBNIMFAUWSX-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: UEVLLYXFWPWEDN-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BUEVFADAMKTXGD-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: JOIDQCSRISGBOH-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69