lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C.[NaH]
InChIKey: PTJLLMBFBMRJKP-DVDDBBOFSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: DTZFBHVAFSIDSK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.56, ALogP 3.31, HBA 7, HBD 1, PSA 79.84, QED 0.49
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](C(=O)NCc4ccccc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: QJGZWVZNAZXBRV-PJUURBACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 30980 nM (pChEMBL 4.510000228881836)
Descriptors: MW 602.99, ALogP 1.45, HBA 13, HBD 2, PSA 189.93, QED 0.21
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: SNLSECHWCVRZKP-GHRIWEEISA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.45, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC1(C)CN(C(N)=O)c2cc(F)ccc2N1Cc1ccccc1
InChIKey: QOVUIEZKDLXAFW-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CCCCCN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ISJXWEABDMMEQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.63, ALogP 4.34, HBA 7, HBD 2, PSA 86.28, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(NCCc1ccc(OC)cc1)c1coc2ccccc2c1=O
InChIKey: QLPTZIUFLDAANA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured upto 4 mins by Ellman's spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.45, ALogP 4.9, HBA 7, HBD 1, PSA 87, QED 0.42
Compound (SMILES): Cc1cc(Cc2ncn3c2c(=O)n(Cc2ccccn2)c2ccccc23)no1
InChIKey: XVNAWJYDCPSULM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.4, ALogP 2.98, HBA 7, HBD 0, PSA 78.22, QED 0.49
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(O)c(C(=O)O)c3)cc2)cc(C)c1Cl
InChIKey: QVDQXTZYQIUQHH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 504, ALogP 6, HBA 5, HBD 2, PSA 104.14, QED 0.39
Compound (SMILES): Cc1ccc2c(=O)n(Cc3ccccc3)c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc2c1
InChIKey: LNMIYHCOSIHDEA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2-beta
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 483.55, ALogP 4.32, HBA 8, HBD 1, PSA 102.9, QED 0.27
Compound (SMILES): Cc1cccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)c1
InChIKey: WIDXQMUTTJMUFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.5, ALogP 2.38, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(Cc2ccccc2)C(=O)C1
InChIKey: NKFOMNCXPUBCJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 487.43, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cccc4c3B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: WIIZIOIRVCPAGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.83
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccncc3)CC2)nc(N2CCCC2)n1
InChIKey: JPCYZCBGEREDDB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.44, ALogP 1.74, HBA 6, HBD 0, PSA 65.46, QED 0.84
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)CCl)cc2)ncn1
InChIKey: CLHISMLBZZVGNY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 292.73, ALogP 2.49, HBA 5, HBD 2, PSA 76.14, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCSSCC[C@@H](C(N)=O)NC1=O
InChIKey: CSXZOWQOUDWSBO-UEDWDGMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 954.19, ALogP -3.4, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: YGUAOPWRSCDURL-AZGAKELHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.52, ALogP 4.71, HBA 4, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YWOQFIBLEMEUJW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 99372 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.08, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1cccc2ccccc12
InChIKey: FFKNCUAKAKYMOH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 using Ac-peptide as substrate assessed as fluorescence intensity by microplate reader
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.58, ALogP 5.91, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: QZLFYUNOXBTBKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.52, ALogP 3.31, HBA 7, HBD 2, PSA 127.12, QED 0.49
Compound (SMILES): CC1=C(c2ccc(C(=O)NNC(=S)Nc3ccccc3)cn2)SC2Nc3ccccc3N12
InChIKey: YUZMNCZTMNCGHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.59, ALogP 4.36, HBA 6, HBD 4, PSA 81.32, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCCCCC(=O)NO
InChIKey: XGJQVTFSKOVWQY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.4, ALogP 1.7, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: IUBISCMSFNLVRV-MLCQCVOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to angiotensin-converting enzyme (unknown origin) assessed as inhibition constant
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.62, ALogP 3.11, HBA 5, HBD 3, PSA 95.94, QED 0.48
Compound (SMILES): Fc1cc(Cl)ccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: CSPUPGNBRAIDFV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 534.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473, ALogP 6.31, HBA 7, HBD 1, PSA 50.28, QED 0.37
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN(C)C
InChIKey: WSSCFDKGYWRKOS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 348.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 562.67, ALogP 2.89, HBA 10, HBD 1, PSA 125.04, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIKey: ZDUFNIMSVHDNLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 756.59, ALogP 6.51, HBA 12, HBD 0, PSA 207.16, QED 0.1
Compound (SMILES): CNC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: IVDLDHJBOWQROZ-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.82, ALogP 4.08, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): C#CCOCc1c(C=O)c(O)c(O)c(C)c1-c1ccccc1
InChIKey: NPALSGPICCIYJI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.32, ALogP 3.04, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1cc2ccccc2cc1O
InChIKey: ZRLKDOHGYMDYKD-LBHABTCRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.36, ALogP 4.35, HBA 6, HBD 2, PSA 105.19, QED 0.3
Compound (SMILES): CN1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: KXSRCCZGVUUIAA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.48, ALogP 3.54, HBA 4, HBD 0, PSA 9.72, QED 0.85
Compound (SMILES): Cc1cc(CNCCCCCCC(=O)NO)ccc1F
InChIKey: JUPDVVWNENNSPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 282.36, ALogP 2.68, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: PVRBXIQPJLEWPT-ZBLPVDGFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1014.27
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN(C)C
InChIKey: ODGPQJXETPEDHO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.22
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CNc1ccc(S(N)(=O)=O)cc1
InChIKey: DNGVGHPGBVVYBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 1.73, HBA 5, HBD 3, PSA 109.98, QED 0.64
Compound (SMILES): O=c1c(=O)n(C2CCCC2)ccn1Cc1nnc(-c2cccc(F)c2)s1
InChIKey: FFYQRPCAVAIDSH-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.43, ALogP 2.83, HBA 7, HBD 0, PSA 69.78, QED 0.66
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-BNERBJGHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIKey: XJFUEUNGZVAEIX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 586.59, ALogP 5.61, HBA 8, HBD 2, PSA 131.89, QED 0.25
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIKey: OHYUJDABQDCCFJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.46, ALogP 3.41, HBA 6, HBD 2, PSA 90.13, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: AIWZZYKBYSFAHD-QCOJBMJGSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human His-tagged LSD1(171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) using H3K4 peptide as substrate by spectrophotometric analysis
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 717.87, ALogP -1.55, HBA 9, HBD 11, PSA 276.96, QED 0.04
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1
InChIKey: ZFCSXUNOGUUNST-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 517.61, ALogP 2.5, HBA 8, HBD 2, PSA 137.04, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: GLBNYVBXLWVPJK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by SPR direct binding assay
Measurement: Kd = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.56, ALogP 3.66, HBA 7, HBD 3, PSA 136.48, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Cl)c(Cl)c4)nn32)CC1
InChIKey: LXOADFXFUMUSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.8, ALogP 4.39, HBA 5, HBD 2, PSA 93.25, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NYQYOLFXHDNNEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 560.1, ALogP 5.57, HBA 8, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): CCOCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: VLETZPKCWFWFDY-ICOBGVNFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 576.13, ALogP 5.15, HBA 8, HBD 1, PSA 93.59, QED 0.33
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc2ccccc12)P(=O)(OC(C)C)OC(C)C
InChIKey: BKDKIYUOZIPQIZ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.61, ALogP 8.49, HBA 7, HBD 0, PSA 83.95, QED 0.25
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NISROAGKDUOIJZ-OSNZZGBFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.4, ALogP 3.89, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccccc3c2c1COC
InChIKey: IUHKSTINHDUYRO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 284.31, ALogP 3.04, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-FYDINOQCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(N)nc2)cnc1Cl
InChIKey: HOTVBPKZXBNYFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.66, ALogP 2.25, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCC2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C1CO1
InChIKey: ZRGZNMDZRYKTLB-CBRLOKOCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.74, ALogP 3.23, HBA 6, HBD 3, PSA 133.97, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)C1C(=O)NCCN1C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: APQWXABKECJSIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 498.46, ALogP 2.14, HBA 5, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(C)=CCC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: GAQUGVZLORDXLZ-AJKGTPLHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR in human HepG2 cells in presence of CDCA by luciferase reporter assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 410.73, ALogP 9.36, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5nccnc5c4)[nH]n3)cc2)CC1
InChIKey: AZHOGKRZOSPFJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 14.06 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.51, ALogP 3.78, HBA 6, HBD 3, PSA 98.83, QED 0.45
Compound (SMILES): CCOc1cc(C)nc2c(C#N)c(Nc3cc(OC)ccn3)nn12
InChIKey: KYOSHYZHJHZGQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 2.46, HBA 8, HBD 1, PSA 97.36, QED 0.77
Compound (SMILES): C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VHDOTNMSJDQVEE-ZENYQMPMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(OC(F)F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: VSTCCYVNPQPLLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 2, PSA 115.49, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccc(F)cc4)cc3)sc2c1
InChIKey: ZXNRRYVSHMVZJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.51, ALogP 5.35, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN1CCCC1
InChIKey: NRHBBQHZZUQSLV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 433.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 616.76, ALogP 4.55, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2)CC1
InChIKey: WHODDIAZXSMFAB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 3826 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.51, ALogP 2.86, HBA 8, HBD 2, PSA 92.31, QED 0.48
Compound (SMILES): CCN(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: DNKGOGCNEVPJAB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.84, ALogP 4.19, HBA 5, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): O=C(c1ccc(O)cc1)c1cccc(Cn2ccnc2)c1
InChIKey: QUOYRYPDXFOSKY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 278.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cn1cnc2c(ccn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: KGIZMIOMJSGVEF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.74, ALogP 1.42, HBA 6, HBD 1, PSA 81.81, QED 0.79
Compound (SMILES): CC(C)CC(=O)NC[C@H](O)CC[C@@H](CO)NC(=O)c1nc2ccccc2cc1O
InChIKey: ZTJJIBURSBTUAR-JKSUJKDBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by colorimetric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.48, ALogP 1.33, HBA 6, HBD 5, PSA 131.78, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(C[C@H](N)CC(=O)N3CCC[C@H]3C#N)cc2)nn1
InChIKey: GROZPBRAVQVKRJ-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 1, PSA 100.83, QED 0.88
Compound (SMILES): C[C@@]12CCCc3coc(c31)Cc1cc3c(cc12)C(=O)C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)=CC3=O
InChIKey: PDGLUHCIMDDNNX-ZAQUEYBZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 620.66, ALogP 6.92, HBA 7, HBD 0, PSA 111.63, QED 0.23
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccc4[nH]ccc34)n2)c1
InChIKey: FUNZMBPFTZXJIY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 11.84 nM (pChEMBL 7.929999828338623)
Descriptors: MW 470.62, ALogP 4.5, HBA 6, HBD 4, PSA 86.89, QED 0.27
Compound (SMILES): CCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIKey: NPDJSUQIELHWDQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 154.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 449.61, ALogP 5.47, HBA 8, HBD 1, PSA 63.17, QED 0.42
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
InChIKey: MENVSADYTLLXLP-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): Cc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CC5CC5C4)C[C@@H]3c3cc(F)cc(F)c3)CC1)CCC2
InChIKey: DUKQJNLZIDCAED-KXJHXITOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 538.68, ALogP 4.81, HBA 5, HBD 1, PSA 61.6, QED 0.55
Compound (SMILES): Oc1cc(CN2CCN(c3ccccn3)CC2)c(Cl)c2cccnc12
InChIKey: CIQQQICTDWZODG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in CHO-K1 cells assessed as forskolin-stimulated cAMP production incubated for 60 mins
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.84, ALogP 3.31, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): Fc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIKey: JJWQAUVVARRYRY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.33, ALogP 4.46, HBA 1, HBD 1, PSA 16.13, QED 0.43
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1
InChIKey: DVIUIRPCVXVFSX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.57, ALogP 4.78, HBA 7, HBD 3, PSA 87.9, QED 0.32
Compound (SMILES): CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1
InChIKey: CIHKFLQGYXDCJN-VQHVLOKHSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Inhibition of Nurr1-RXRalpha (unknown origin) by BRET assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 282.34, ALogP 4.28, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cccc(C(=O)O)c2)C1
InChIKey: LZBXCKWUHICXNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.44, ALogP 7.98, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
InChIKey: UKBISIPKUKNJKU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.59, ALogP 3.01, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCC(F)F)ccn1
InChIKey: AASZBVWGEDIXLX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.35, ALogP 2.97, HBA 5, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccccc4)cc3F)o2)cc1
InChIKey: IIPIOBZUZDMRLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.39, ALogP 5.83, HBA 4, HBD 1, PSA 61.85, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1F)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4F)[C@H](C(=O)NCCc4ccccc4F)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1F
InChIKey: VBRHBDOXNUYPDR-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.02, ALogP 5.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): CCNC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIKey: WJJNEGXQYSBTJY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.86, ALogP 4.47, HBA 4, HBD 2, PSA 79.52, QED 0.69
Compound (SMILES): NC(=O)c1cnc2c(ccn2CC(=O)NC2CCNCC2)c1
InChIKey: HSAVAVFDIYQNAY-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.35, ALogP 0, HBA 5, HBD 3, PSA 102.04, QED 0.74
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIKey: WOSYEPNXYFTHBO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.57, ALogP 3.41, HBA 7, HBD 3, PSA 102.16, QED 0.34
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIKey: YNZFEPJRFCYKBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC
InChIKey: MESKKBXCOVYHKM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 447.41, ALogP 4.93, HBA 6, HBD 2, PSA 85.61, QED 0.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: ZPWSHSRNNAHOOC-LJCKMFAXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1893.06
Compound (SMILES): COc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IKQKQQSSMWYIEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.51, ALogP 1.15, HBA 9, HBD 1, PSA 119.31, QED 0.76
Compound (SMILES): CCCNCCCNC(=O)CNC(=O)[C@H](CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCCCNCCC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: TXOUQIQJKBIXEO-CRKOEVGVSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 959.2, ALogP 5.61, HBA 10, HBD 8, PSA 217.12, QED 0.03
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIKey: IEHUNGPVNKOMDO-NBXDISJVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 710.92, ALogP 7.98, HBA 9, HBD 1, PSA 113.8, QED 0.06
Compound (SMILES): C[C@]12CCC(=O)c3[nH]nc(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZTPUJIHMDPAFBH-RUVCREKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 236.05 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: CVBFLZPOJZBXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 509.44, ALogP 5.28, HBA 7, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIKey: ABZPCLDWMUHRDM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.4, ALogP 7, HBA 4, HBD 3, PSA 79.04, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H](C)CC)CC1
InChIKey: FXXRDJWLGBGUPK-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 533.43, ALogP 6.55, HBA 6, HBD 1, PSA 76.58, QED 0.26
Compound (SMILES): Cn1cc(Nc2nc(NC3CC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: VNAXLUYLDVAZEY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.36, ALogP 2.14, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)C2CC(c3ccccc3)=NO2)cc1OC
InChIKey: PUOZAFLNKRLMSJ-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition and measured for 15 by microplate fluorescence reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 367.41, ALogP 2.74, HBA 6, HBD 1, PSA 81.51, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(OC(C(C)C)C(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: IIFZHAXTYKOFDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.6, ALogP 7.07, HBA 4, HBD 3, PSA 96.89, QED 0.3
Compound (SMILES): OC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-IEILSEDFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of GSG in mouse MEB5 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CN/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QKBRUBQFRCROCI-OKZSIVOTSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.5, ALogP 1.68, HBA 9, HBD 2, PSA 128.23, QED 0.48
Compound (SMILES): C/C=C/C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: JAVAFBIDQKXDQK-NSCUHMNNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 373.5, ALogP 1.57, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: OVYKBARNSMGXPZ-OLTRRQNTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1179.32
Compound (SMILES): CCCCNNC(=O)c1ccc(F)cc1
InChIKey: YRLLWXIGAGZKFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 210.25, ALogP 1.86, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC5(C)C)cc43)ncn1)C2
InChIKey: BFNGUPWVPSHQGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 90.86, QED 0.68
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@@](C)(O)C3)cc2cc1Cl
InChIKey: SMXNSFIYYUBDLJ-OGJWQKAUSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.85, ALogP 2.53, HBA 5, HBD 2, PSA 78.35, QED 0.88