lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta-hydroxytestosterone
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIKey: JZXHVNKYCRZJGN-NOZRDPDXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIKey: GMPBOYJSGBEFIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.87, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus monkey
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
InChIKey: YVQVSOLFXPEAIO-XFHMGYTKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.39, ALogP 0.07, HBA 10, HBD 4, PSA 181.54, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Aureobasidin-resistance protein (SINGLE PROTEIN), Neosartorya fumigata (Aspergillus fumigatus)
UniProt: Q9Y745
Assay: Inhibition of Aspergillus fumigatus inositol phosphorylceramide synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1101.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QYXZBPAHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1637.91
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse N-terminal His-tagged glycolate oxidase expressed in BL21(DE3) Escherichia coli using glycolate as substrate by Cornish-Bowden plot analysis
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human Protein kinase C delta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity for peripheral benzodiazepine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1104.33
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 by fluorometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3K C2beta
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Mus musculus
UniProt: Q3UXZ9
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta-hydroxytestosterone preincubated for 30 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIKey: JZXHVNKYCRZJGN-NOZRDPDXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIKey: GMPBOYJSGBEFIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.87, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1101.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity towards FP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards human Dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 70.76 nM (pChEMBL 7.150000095367432)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1104.33
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 by fluorometric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO B
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed in HEK293 cells assessed as inhibition of norepinephrine-induced [3H]inositol phosphate hydrolysis by scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta-hydroxytestosterone
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidney medulla (AVP-V2) receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of Saccharomyces cerevisiae SJ21R inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1101.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Non competitive inhibition of mouse glycolate oxidase in hyperoxaluric-Agxt knockdown mouse primary hepatocyte assessed as reduction in oxalate production in the presence of glycolate measured upto 72 hrs by enzymatic assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human Protein Kinase C eta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25 by fluorometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTB1B catalytic domain using pNPP substrate at 30 degC and pH 6.5 by Eadie-Hofstee plot
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of aureobasidin A-resistant Saccharomyces cerevisiae inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1101.44