lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
InChIKey: CFBLMCGUBGGURK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 274.39, ALogP 3.19, HBA 4, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIKey: OZSZELOMMMKWTM-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 508.63, ALogP 3.96, HBA 6, HBD 3, PSA 110.85, QED 0.25
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
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: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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): 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.49, ALogP 4.72, HBA 7, HBD 2, PSA 116.59, QED 0.33
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCN)=NNC2CCc2ccccc2)cc1
InChIKey: LECMDHXZFJRKEA-FICMROCWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 524.67, ALogP 3.93, HBA 6, HBD 4, PSA 107.77, QED 0.22
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.49, ALogP 5.13, HBA 6, HBD 2, PSA 107.36, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIKey: FABXLMBOGKCWFI-OOOSNSGVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCNC2)cc1
InChIKey: JEBWQRLWYAVSFG-MXBOTTGLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.72, ALogP 5, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)cc1
InChIKey: QCKMIGALAIJJHV-XGDNGBMYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 564.73, ALogP 4.58, HBA 6, HBD 4, PSA 93.78, QED 0.21
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: GCXIVBRAVKUGNP-GWLFDFPQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 594.76, ALogP 4.59, HBA 7, HBD 4, PSA 103.01, QED 0.19
Compound (SMILES): COc1ccc(N2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: MFUCOGKZMFSLPM-UYEDPJPISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.73, ALogP 4.59, HBA 7, HBD 4, PSA 103.01, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1Cc1ccco1)C1CCNCC1
InChIKey: KPSXNMHZQBHMJO-FICMROCWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 524.67, ALogP 4.17, HBA 6, HBD 4, PSA 97.69, QED 0.25
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2c[nH]c3ccccc23)cc1
InChIKey: CNUADMYJUBUQPY-PRVZDSGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 604.76, ALogP 3.62, HBA 7, HBD 6, PSA 121.6, QED 0.14
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: PNYSCAYOUYBQEA-QCKVGYCISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.72, ALogP 3.14, HBA 7, HBD 5, PSA 105.81, QED 0.19
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: JUWUBTRCLVHZON-XKJZOZQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 595.75, ALogP 3.15, HBA 8, HBD 5, PSA 115.04, QED 0.17
Compound (SMILES): CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: CYSSFWSKKYLYQX-JFHKUKGMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 563.75, ALogP 3.7, HBA 6, HBD 5, PSA 96.58, QED 0.19
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCCCC3)=NNC2CCc2ccccc2)cc1
InChIKey: NNNOVEHSZCHHEF-KWRHIPAJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.75, ALogP 6.16, HBA 5, HBD 3, PSA 81.75, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21
InChIKey: LBTREMHIJGMYQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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-hLO1
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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-hLO1
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): C[C@H](c1nccs1)N(C)C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl
InChIKey: MBVQTLXBQHZLRO-YFKTTZPYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 546.18, ALogP 5.94, HBA 4, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1cccn21
InChIKey: NYLUTJXGPIFQKK-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 291.27, ALogP 2.16, HBA 4, HBD 3, PSA 86.6, QED 0.43
Compound (SMILES): O=C(O)CCc1nc(-c2cccs2)no1
InChIKey: KXJGVLSBXNIPCO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 224.24, ALogP 1.82, HBA 5, HBD 1, PSA 76.22, QED 0.86
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1cccc([N+](=O)[O-])c1
InChIKey: WRTZJNORAQACHJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor dicoumarol by Hoechst 33258 staining based assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 364.36, ALogP 3.36, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCC1
InChIKey: STVDQGCZRYZCTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIKey: BFVRAKVNXYQMID-BJDJZHNGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-hLO1
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.18, ALogP 5.94, HBA 4, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to full length human CDK7 (1 to 344 residues) expressed in mammalian expression system by KINOMEscan competition assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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/c1cnc2n1CCCC2
InChIKey: TVSPMOBQMRBHKM-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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/c1cncc2ccc(Br)cc12
InChIKey: ZZRQEQBBIOJFEF-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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/c1cncc2cc(Br)ccc12
InChIKey: LTENZSCRXMTCGU-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant p110beta
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/c2ccccc2Cl)c(OC)c1
InChIKey: MVTVRJYQEXYLJX-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
InChIKey: HUKSJTUUSUGIDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: HXWOKTOKXJLLRZ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex 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-ZFSUVSKUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex 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 recombinant human IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Kinase Inhibition Assay: Table 7: The inhibitory activities of TMP and TMQ are listed for comparison. While the tested compounds displayed reduced potency against pjDHFR compared to TMQ, they showed 2 to 5 fold greater selectivity. On comparison of the compounds from the two series of Section B. compounds, as observed in compound pairs 2 and 6, 3 and 7 and 5 and 9, methylation of the pyrrole nitrogen improved the selectivity ratios by 2 to 3 fold.
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: WFARREJAFLTZPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.57, ALogP 5.14, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: NEYOZOJLARBVRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.6, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cl)ccc21
InChIKey: OIYKUSFYZSKAJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: GBGLMAYDVAMCSR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
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 N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human plasma carboxypeptidase N
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 205.28, ALogP -0.12, HBA 3, HBD 5, PSA 99.2, QED 0.18
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIKey: OYXNQWCRVZYCTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1cccc(OCCNC(C)=O)c1
InChIKey: VVQJGZNKMCZNDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 209.24, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: UVTMXVBQOPVNHA-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 240.31, ALogP -0.16, HBA 5, HBD 3, PSA 93.17, QED 0.59
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 human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
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): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: AMYUZLUBFKOUEX-JKWAKEATSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 645.45, ALogP 0.32, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: NQFZDJMITHLHES-VUZJQGPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 721.55, ALogP 1.99, HBA 16, HBD 6, PSA 268.13, QED 0.09
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Agonist activity at human adenosine A1 receptor
Measurement: EC50 > 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: Agonist activity at human adenosine A1 receptor
Measurement: EC50 > 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: Agonist activity at human adenosine A1 receptor
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](OC)[C@@H]1O
InChIKey: ZYVFEGHLNPDSHB-NXEZDXNNSA-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 524.32, ALogP 1.06, HBA 9, HBD 3, PSA 123.42, QED 0.41
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: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
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: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
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: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
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: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
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: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.7586 nM (pChEMBL 9.119999885559082)
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: IC50 = 0.8318 nM (pChEMBL 9.079999923706055)
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: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
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: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: JITODBYUQIXPEO-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.6, ALogP 5.68, HBA 4, HBD 3, PSA 67.43, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cnc2ccccc2c1
InChIKey: ULIPYSGEVHHKMB-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.55, ALogP 4.56, HBA 5, HBD 3, PSA 80.32, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CCCCCS)NC(=O)OC(C)(C)C
InChIKey: FYJYSSQDWGZNHS-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.51, ALogP 3.28, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NKBMBTJJIYPODH-XDHFQJGLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.62, ALogP 4.45, HBA 4, HBD 3, PSA 67.43, QED 0.41
Compound (SMILES): N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: BNEXTTBMNDFSSZ-NSHDSACASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.4, ALogP 1.86, HBA 3, HBD 3, PSA 55.12, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccccc1
InChIKey: IKSCZYXAUUPGHW-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.51, ALogP 3.33, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1
InChIKey: JYRNZXYEKQYJDP-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.96, ALogP 3.99, HBA 3, HBD 3, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FGEXLQKMIJWUIY-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 365.43, ALogP 3.13, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(CO)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: YFJMWUCZDQRYEZ-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.44, ALogP 1.01, HBA 4, HBD 4, PSA 78.43, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: WGTWQHQAJDQPEW-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.47, HBA 5, HBD 2, PSA 89.95, QED 0.52