lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1ccc2ccccc2c1)CCCC3
InChIKey: PTINTNGGKFMJLC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1ccccc1)CCCC3
InChIKey: VVGMGNIOZFKXQQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 306.36, ALogP 3.97, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)O)C1=O
InChIKey: AIKFRNBMIWBTQF-SFYZADRCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.23, ALogP 0.32, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: PXQRUGFCIMQGGP-RLWLMLJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 455.55, ALogP 4.84, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1
InChIKey: VISBUWIQAVVPBB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1cccc2ccccc12
InChIKey: PRHLSJVWKOFWSE-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.33, ALogP 4.24, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccc2ccccc2c1
InChIKey: UHCUHNQBQRRJOC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 302.33, ALogP 4.24, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): C[C@@H](OC(=O)CCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: CTJHECFOTWAHFR-XLIONFOSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.46, ALogP 3.17, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIKey: AEIVRFFWQSJCAR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): S=C(SSC(=S)N1CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CC1
InChIKey: SRAPQIHJGLSCFD-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.84, ALogP 4.84, HBA 6, HBD 0, PSA 12.96, QED 0.4
Compound (SMILES): S=C(SSC(=S)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HXVZGRSOBDUIGO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.75, ALogP 4.58, HBA 6, HBD 0, PSA 12.96, QED 0.46
Compound (SMILES): COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1
InChIKey: SLXBPCDYEKFISP-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): COC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: XCIPOAZOZKLEOW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 22333 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.34, ALogP 2.62, HBA 8, HBD 2, PSA 127.18, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C
InChIKey: YGMVKOKEKHJHOV-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C1Nc2ccc(-c3ccn[nH]3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: SMOJVTPALLWLKJ-LJQANCHMSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of ELOVL6 in mouse H2.35 cells assessed as elongation index
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): S=C(SSC(=S)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: JFFREFOLUDXEJZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.8, ALogP 4.57, HBA 6, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): CN(C(=S)SSC(=S)N(C)C1CCCCC1)C1CCCCC1
InChIKey: WLRHCTHRECTLNU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.68, ALogP 5.47, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1
InChIKey: RDQQCSOIXMZZQR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.59, ALogP 5.21, HBA 4, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: JJCZGXFQYQFFDK-NQIIRXRSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.48, ALogP 3.56, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: LHPSWJWBZZXTIV-KNQAVFIVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.51, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): O=c1oc2ccc(F)cc2c(O)c1Cc1c(O)c2cc(F)ccc2oc1=O
InChIKey: YCQSDAJEZMSIRC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.28, ALogP 3.18, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
InChIKey: QTENHWTVRQKWRI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.35, ALogP 2.89, HBA 7, HBD 1, PSA 95.59, QED 0.76
Compound (SMILES): CCN(CC)C(=S)SCSC(=S)N(CC)CC
InChIKey: GEKMQLNEANPVFN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 45860 nM (pChEMBL 4.340000152587891)
Descriptors: MW 310.58, ALogP 3.66, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: QLWZPHPMHRLSDU-NLFFAJNJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.53, ALogP 4.45, HBA 4, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIKey: HGIQFGNWXVMLRJ-OFNKIYASSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.54, ALogP 4.34, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIKey: HOYYKLWLSHLEJM-AMGIVPHBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 469.58, ALogP 5.23, HBA 4, HBD 0, PSA 63.68, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccno4)cc3)nc12
InChIKey: QXCLDQKRNIGCLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.31, ALogP 2.98, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): Cn1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: NVDWIICXGMDHNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.35, ALogP 2.73, HBA 4, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MEVMMQQJOXBSAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.48, ALogP 1.99, HBA 8, HBD 1, PSA 71.98, QED 0.84
Compound (SMILES): CCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: YMSMSNAIHUSOEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: BUIOXJWBULUFSN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.47, ALogP 3.08, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: CZGKLRUJJXPRFH-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: QJFCUEMVPBWIIV-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.05, ALogP 5.28, HBA 5, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: SZUPCMMPLNGIGG-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.04, ALogP 5.42, HBA 5, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCCCC3)c2cc1OC
InChIKey: LNWYXRGWPQSWGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: XLDKAPYGJVCXCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.45, ALogP 2.22, HBA 7, HBD 1, PSA 62.75, QED 0.89
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(OC(C)C)cc2)cc1
InChIKey: PQGSNDQPFAIROH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.56, ALogP 2.97, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): COCCOc1ccc(C2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1
InChIKey: KASKTMSKBZKXPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 463.56, ALogP 2.21, HBA 6, HBD 1, PSA 97.41, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnc[nH]4)cc3)nc12
InChIKey: OFNRNSWBCGLJIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 303.32, ALogP 2.72, HBA 3, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cscn4)cc3)nc12
InChIKey: ANHUSSWFZUAVMM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 320.38, ALogP 3.45, HBA 4, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12
InChIKey: SNSYYJLSJTUZMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc12
InChIKey: NFPIZUDTGKCWQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MXFLBCGBMGMYBP-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GMEYAIPDFNOWDL-JBACZVJFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.06, ALogP 5.42, HBA 5, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: CZGKLRUJJXPRFH-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ncc[nH]4)cc3)nc12
InChIKey: TZFGFYOHWMJQCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.32, ALogP 2.72, HBA 3, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnco4)cc3)nc12
InChIKey: FFFUQLICAJOHFJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 304.31, ALogP 2.98, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccn4)cc3)nc12
InChIKey: GTBYWKYWQWSPTR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WFPADHIOZIIZCY-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1n[nH]c2ccccc12
InChIKey: HYPUUYZONBUKFE-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 575.01, ALogP 4.75, HBA 5, HBD 3, PSA 124.62, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: XYENEAVCOBNBAZ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 586.06, ALogP 4.39, HBA 6, HBD 3, PSA 121.1, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: QWLIDAAMKGNHJJ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 602.52, ALogP 4.9, HBA 6, HBD 3, PSA 121.1, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1
InChIKey: KZRXFKDSVZHBFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 600.09, ALogP 5.04, HBA 6, HBD 2, PSA 110.1, QED 0.36
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
InChIKey: UPEGZTKVOGNGIP-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 616.54, ALogP 5.56, HBA 6, HBD 2, PSA 110.1, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GDBWFGSKUBMGMA-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.51, ALogP 5.88, HBA 5, HBD 2, PSA 100.87, QED 0.33
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: WIWRUENDUNEESK-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.6, ALogP 3.76, HBA 5, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)co1
InChIKey: KSEIQLXWTBSWRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 318.34, ALogP 3.29, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: YTKLAAYEYWFEIM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccccc2)s1)C(F)(F)F
InChIKey: HERMOPXAGLIBKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.25, ALogP 4.16, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4csc(N)n4)cc3)nc12
InChIKey: WYCHBHLAGKGTGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.39, ALogP 3.03, HBA 5, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: DOXOKPQJRJQUKI-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccccc2)cs1)C(F)(F)F
InChIKey: HOLSXBABCYGHIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.25, ALogP 4.16, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: OHIDCOIXXPTKGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cn5ccccc5n4)cc3)nc12
InChIKey: PFOGOBQDGBABTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.39, ALogP 3.64, HBA 4, HBD 2, PSA 89.07, QED 0.52
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cn5ccc(C(F)(F)F)cc5n4)cc3)nc12
InChIKey: CBUDZRHMZVXEGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.38, ALogP 4.66, HBA 4, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: SJVXVMPPDIOWAX-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: FAPNSGCVSUELJK-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 444.51, ALogP 2.08, HBA 6, HBD 1, PSA 111.97, QED 0.63
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)CF)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: WQVHBDVXSWFOPB-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.49, ALogP 2.49, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: JVGPJYGJBWGHIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: NBQFGHPQPWAYSW-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: KAWJVPYAZROJRU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.06, ALogP 5.23, HBA 5, HBD 2, PSA 100.87, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: AUVYSROPCXNISQ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 588.05, ALogP 5.36, HBA 5, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)C(F)(F)F)s1
InChIKey: UNSYIOOOKUSEDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: HASJMARYCCFZQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.26, ALogP 4.03, HBA 3, HBD 0, PSA 40.86, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PZAWHTBRRKZOPW-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UEXFNURXWVMPIZ-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530, ALogP 5.37, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: BFYGIBTZUHDUIM-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 558.05, ALogP 5.08, HBA 4, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: IPNVIQWEQBZHSK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.29, ALogP 4.36, HBA 3, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: FNKKDCIVJIDWRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: DXFINMGOOFFGSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): Cc1noc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: BPNJEMFERBFYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 319.32, ALogP 2.69, HBA 5, HBD 2, PSA 110.69, QED 0.6
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4nnco4)cc3)nc12
InChIKey: RCTUBJYYTJDPNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 305.3, ALogP 2.38, HBA 5, HBD 2, PSA 110.69, QED 0.6
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: REJKYCCTNXWWDS-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)c(C)c2)cc1
InChIKey: JFTNAHZEOMLTPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.53, ALogP 2.8, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)C(F)(F)F
InChIKey: YXEWEQZVMXDAJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.24, ALogP 3.56, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccc3nccnc3c2)s1)C(F)(F)F
InChIKey: PHBGFWHJUVWHAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.28, ALogP 4.1, HBA 4, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)nc12
InChIKey: NUXDBAQZZOUHKB-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.02, ALogP 5.67, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)C(F)(F)F
InChIKey: JMQFSSOVURLFTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.29, ALogP 4.64, HBA 2, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4n[nH]c(=O)o4)cc3)nc12
InChIKey: WTEFBFCLSKUJIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.3, ALogP 1.67, HBA 5, HBD 3, PSA 130.66, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKYDYGNCMALIAV-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: RXLWNGYRRWWRFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 576.04, ALogP 5.22, HBA 4, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)C(F)(F)F
InChIKey: MLOHFULPOUAWST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.28, ALogP 3.93, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(c1cnc(-c2ccccc2)s1)C(F)(F)F
InChIKey: MWJSKWNQAUFITB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 257.24, ALogP 3.56, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIKey: XGNHXBRBECYIIH-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 556.03, ALogP 5.22, HBA 4, HBD 3, PSA 111.73, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: UTUZWCKWKQRGHD-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.07, ALogP 5.34, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: KZOJJUVZAJGNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.55, ALogP 2.3, HBA 8, HBD 1, PSA 65.99, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)cc2)cc1
InChIKey: CFTNVBRVUMZWLO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.5, ALogP 2.49, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C3CC3)cc2)cc1
InChIKey: DGHURJYXAQLSSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 429.54, ALogP 3.06, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=c1ccc(-c2ccccc2)cn1O
InChIKey: ISVJDQZSLLHGNB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 187.2, ALogP 1.75, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4nsc(=O)[nH]4)cc3)nc12
InChIKey: QEBFEDZTAJTWJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 337.36, ALogP 2.14, HBA 5, HBD 3, PSA 117.52, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4noc(=S)[nH]4)cc3)nc12
InChIKey: RCROQKUWCBPYHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 337.36, ALogP 3.04, HBA 5, HBD 3, PSA 113.59, QED 0.5
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: ITHNGRATRHTRJN-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.06, ALogP 5.48, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: IZHGEBMDDQJOEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.53, ALogP 1.9, HBA 8, HBD 1, PSA 65.99, QED 0.82
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1
InChIKey: ABPLIEJUZKFIIC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.45, ALogP 4.54, HBA 6, HBD 3, PSA 140.08, QED 0.14
Compound (SMILES): [N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
InChIKey: NAXINQWDISVTRE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.5, ALogP 5.8, HBA 6, HBD 3, PSA 185.18, QED 0.08
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(Cl)cc2)cc1
InChIKey: GENWAOXOZDZWRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.92, ALogP 2.83, HBA 4, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWJWXWBJERBHCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.47, ALogP 3.2, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MLTCNEHPZTWJKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1O
InChIKey: IGIDZGNPFWGICD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 185.23, ALogP 2.64, HBA 2, HBD 2, PSA 46.25, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc21
InChIKey: KBISOHRNPJBBNU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 574.51, ALogP 4.07, HBA 7, HBD 2, PSA 103.59, QED 0.35
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21
InChIKey: DEKWQMMVPGEFFP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 506.51, ALogP 3.05, HBA 7, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(I)c4)CC3)nc21
InChIKey: IAXDKFWKYZLGKQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21
InChIKey: CRWGALNQNYPRRU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55