lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2)N=C(N)S1
InChIKey: FPSHMYZLWGHMSY-BBRMVZONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.41, ALogP 3.84, HBA 5, HBD 1, PSA 64.41, QED 0.91
Compound (SMILES): COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1
InChIKey: KLKCQNBHXXLCHY-AAEUAGOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.95, ALogP 2.64, HBA 9, HBD 2, PSA 126.11, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-OTTABGKNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): NC(=S)c1cc(O)cc(-c2cn(CCCC(F)(F)F)c3cc(N)ccc23)c1
InChIKey: ZOMURVVAJLCIII-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.43, ALogP 4.57, HBA 4, HBD 3, PSA 77.2, QED 0.44
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: VWBUFGGJMMUSBL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using MBP as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.34, ALogP 4.4, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: HGPDESJTWBFLBN-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.51, ALogP 3.33, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: LBUAZKGZVHZRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 1.98, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: UMMFFXVJDJKZDP-STBDXXORSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 57.48 nM (pChEMBL 7.239999771118164)
Descriptors: MW 2444.83
Compound (SMILES): C[C@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-MRXNPFEDSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIKey: JMBJLUDMTZCGCO-IWMITWMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.51, ALogP 3.09, HBA 8, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc12
InChIKey: LMEXCLOAJVZZCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.48, ALogP 2.01, HBA 9, HBD 0, PSA 131.79, QED 0.25
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N(C)C)ccc3s1)CCNC2
InChIKey: WVEVZACRGUUMQM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 471.65, ALogP 3.7, HBA 7, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): COCc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: GGEFQBNWXHGJMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 340.43, ALogP 2.93, HBA 5, HBD 2, PSA 90.13, QED 0.87
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)[C@@H](C)/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: AKHUMVIUALSLOB-KVBJCGRFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase assessed as reduction in pNA release using chromogenic MeO-Suc-Ala-Ala-Pro-Val-pNA substrate measured over 10 mins by spectrophotometry
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 739.03, ALogP 8.92, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1OC1CCCC1
InChIKey: JVOZQYXLXQMWDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.32, ALogP 5.83, HBA 5, HBD 2, PSA 80.68, QED 0.51
Compound (SMILES): CCCCC/C(=N\NC(N)=S)c1ccccc1
InChIKey: JDUCHZITNJKBHX-NTCAYCPXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 249.38, ALogP 2.8, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: CJYZRTRZHLHTKI-UNQGDOODSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1630.87
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: KGFPPHGIBSDRGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.51, ALogP 4.26, HBA 5, HBD 3, PSA 95.08, QED 0.16
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)Nc1ccccc1
InChIKey: DJQSDIDYFQXHFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 290.28, ALogP 0.46, HBA 6, HBD 4, PSA 116.22, QED 0.61
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: OBHYLCXTIVOOGV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 437.84, ALogP 3.03, HBA 5, HBD 5, PSA 153.96, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccnc(F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HQVDRLMAFITWOC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): CN1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]43)cc2)CC1
InChIKey: HKNHKWNVPJNEIG-FPPIQGJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 528.78, ALogP 6.05, HBA 4, HBD 1, PSA 43.78, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RLMGTIPOPPWUDD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 521.01, ALogP 3.26, HBA 9, HBD 1, PSA 104.42, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)C(O)C(=O)NO
InChIKey: FWFGIHPGRQZWIW-DVKDBIPTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) preincubated for 1 hr followed by (QF)-24 substrate addition measured at 1 min time interval for 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.48, ALogP 1.86, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): C[C@H](O)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: BNTQUFKUUAKTHO-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.56, ALogP 2.31, HBA 7, HBD 4, PSA 103.51, QED 0.48
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C#N)n4)c(C(C)C)cc3CC[C@@H]12
InChIKey: DVKLBXJBSZKNIU-NQHRYMMQSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins followed by 1-LG substrate addition and measured after 90 to 120 mins by fluorometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 422.59, ALogP 5.99, HBA 5, HBD 0, PSA 62.98, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: BANKSZZTXXTYRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.41, ALogP 5.38, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCC3c3cccc(B(O)O)c3)c(C3CC3)cc12
InChIKey: QCRQFPONCFPBBZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.32
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1
InChIKey: AZQRUTJNKDXVPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 418.5, ALogP 5.53, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: HDJDUEDKKGDEPE-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 485.47, ALogP 3.95, HBA 6, HBD 2, PSA 116.47, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: RFBVPLQWBKNMQV-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 655.2, ALogP 0.71, HBA 6, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): C[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIKey: KCBCGZCZHKEUPT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.43, ALogP 3.3, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): CCSC1CC(=O)N(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: OVRHVLGDJSCKTI-REPOPCCGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 3018.54
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cn[nH]c4)o3)c2c1
InChIKey: WZHSLWWHUWNSDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.4, ALogP 3.49, HBA 4, HBD 3, PSA 78.87, QED 0.45
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: VZLWLZNMMRMHRT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC(C)=CCc1c(O)cc([C@@H](Oc2ccc(/C=C/c3cc(O)c4c(c3)OC(C)(C)CC4)cc2)[C@@H](C)c2ccc(O)cc2)cc1O
InChIKey: PMULIKZPPACOOT-BWRXVAPFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 606.76, ALogP 9.22, HBA 6, HBD 4, PSA 99.38, QED 0.11
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(Cl)cc(Cl)c23)nc2c1CCCC2
InChIKey: ULCGWFIERYSNSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 449.38, ALogP 3.31, HBA 5, HBD 2, PSA 72.46, QED 0.75
Compound (SMILES): Nc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)[C@H]2F)c(=O)n1
InChIKey: HLCPYFXQORLJTJ-FUABNLTJSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.24, ALogP -1.95, HBA 7, HBD 4, PSA 121.6, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: CAEIFJPLTYUEAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.28, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): O=C(NC1CCc2cccnc21)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: SHDYOCQPJBDXTH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 444.56, ALogP 3.47, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JXSWYJVOPXLGMG-RBRBOBJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1003.25
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
InChIKey: GMZFSWRYUFGKAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 528.65, ALogP 5.17, HBA 5, HBD 2, PSA 90.66, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-YRRRHOFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AKRQIEGOSOQDKB-IWRLKXSVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.69, ALogP 4.76, HBA 5, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(Oc2ccccc2)cc1
InChIKey: VRTJCWZCYIJDND-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 293.32, ALogP 3.64, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1
InChIKey: DWTWDVBAQWZGGX-HSZRJFAPSA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 577.43, ALogP 4.65, HBA 7, HBD 2, PSA 126.41, QED 0.33
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)cc1.N.N
InChIKey: NWJGZUBEIMVZCS-ZAMYOOMVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 726.76, ALogP 4.76, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GNHOJNHOYDTILE-YBFXNURJSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.65, ALogP 5.94, HBA 5, HBD 2, PSA 109.77, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)N3CCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QQBQDTIYGCSMMP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.45, ALogP 1.53, HBA 7, HBD 1, PSA 108.6, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)C(C)(C)C
InChIKey: DDCZFXJEDYZLDW-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.57, ALogP 2.47, HBA 8, HBD 3, PSA 146.16, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cn1
InChIKey: RLCPETJPECORIU-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.39, ALogP 3.32, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C(C)=O)C[C@@H]5C)cc4)CC3)nn12
InChIKey: MBUCDQZCQATXCS-BGYRXZFFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 507.64, ALogP 2.84, HBA 9, HBD 0, PSA 88.33, QED 0.48
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)c12)COC3
InChIKey: YVXJKOAZNBJIBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 469.42, ALogP 4.11, HBA 7, HBD 2, PSA 104.29, QED 0.46
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: WLKLBBSKBUEHCT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 421.5, ALogP 2.93, HBA 6, HBD 4, PSA 112.04, QED 0.52
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3)ccc12
InChIKey: DODHQWBMDCYHFB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 527.93, ALogP 5.08, HBA 4, HBD 2, PSA 95.32, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: KHGYYTVSAFEBFJ-SLEFJWIRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 795.88, ALogP 2.27, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCOCC2)C(=O)CO)c1
InChIKey: CIANKZFHYOIKRY-KOUNCHBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.56, ALogP 1.74, HBA 5, HBD 2, PSA 96.1, QED 0.66
Compound (SMILES): CCC1(C#N)CC12CCN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)CC2
InChIKey: XGGNMXOVRUJHNE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.46, ALogP 2.06, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4ccc(C(F)(F)F)cn4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BBFGVRCUSPPIPQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.47, ALogP 1.94, HBA 11, HBD 1, PSA 143.34, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MFUDTCAUXZMCKP-NCIBGLJCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 602.69, ALogP -0.65, HBA 12, HBD 5, PSA 208.48, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(F)cc1
InChIKey: ZJZXRKOOZKAZHS-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 730.15, ALogP 4.4, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccccc1Br
InChIKey: PUMDJZOMWDDEEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in CHOK1 cells assessed as inhibition of forskolin induced cAMP production preincubated for 10 mins followed by forskolin addition and measured after 5 mins by HTRF assay relative to control
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.24, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1C1CCCC1
InChIKey: RGZGYPDORYUTRD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.46, ALogP 3.24, HBA 8, HBD 1, PSA 113.72, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Br)c1coc2ccccc2c1=O
InChIKey: OPCVOLGXBWUHEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: IJRIQTBSVQQWEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.49, ALogP 5.98, HBA 4, HBD 1, PSA 52.49, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)c(C)c1
InChIKey: RKPYDQROJJLMAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.41, ALogP 3.3, HBA 6, HBD 0, PSA 82.17, QED 0.51
Compound (SMILES): Cc1cc(-c2ccccc2)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: HVKBKUITECMSPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.77, ALogP 5.8, HBA 7, HBD 2, PSA 99.15, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: FRIHLEMPYBMIFX-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.17, ALogP 6.19, HBA 4, HBD 3, PSA 79.46, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(NCc2ccc(Br)cc2)cc1
InChIKey: PUBZGTJJOHSJNS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 625.95, ALogP 6.51, HBA 4, HBD 4, PSA 114.53, QED 0.15
Compound (SMILES): NNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: AJMJEKNHUHCOGZ-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 455.26, ALogP -2.35, HBA 13, HBD 8, PSA 261.42, QED 0.12
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: MYGKIYONZOUAJE-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.59, ALogP 2.6, HBA 6, HBD 3, PSA 132.88, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BTQGUEUGZMUVNJ-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 3666.15
Compound (SMILES): N#CN1CCC(NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1
InChIKey: PQLWLVGEAZJHNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 1.93, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: SQVZNPUDQJQYQK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 5.31, HBA 3, HBD 3, PSA 79.04, QED 0.41
Compound (SMILES): CCN1CC(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)CCC1=O
InChIKey: UETZKWWJGPPNEJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.61, ALogP 3.05, HBA 6, HBD 3, PSA 107.69, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC
InChIKey: FAKQRORSGPDDIF-SILNSSARSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 533.46, ALogP 4.51, HBA 6, HBD 1, PSA 74.35, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: JKZMOUCDXIAMGF-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.23, ALogP 6.67, HBA 5, HBD 3, PSA 79.46, QED 0.2
Compound (SMILES): Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@@H]2C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C2)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UYDWUMXOVDVOOD-SPFYOKMPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1056.43
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1
InChIKey: ORYDTPFKKMHDQB-QFMFQJCFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.6, ALogP 4.38, HBA 6, HBD 3, PSA 133.22, QED 0.27
Compound (SMILES): CS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: PIRYHBFPLRUMNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 304.39, ALogP 3.91, HBA 4, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)n1
InChIKey: QMIQJOUVTUIKMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIKey: NMEMHKFIMDVQLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human THP-1 cells assessed as reduction in kynurenine production after 24 hrs
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.67, ALogP 8.01, HBA 4, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): COc1ccccc1CN1CCN(CCCCCOc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LEPYXEMBDAEDMH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.62, ALogP 5.7, HBA 4, HBD 1, PSA 40.73, QED 0.31
Compound (SMILES): C[C@@H]1CCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIKey: KJXWPROLOCNBKX-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.57, ALogP 3.58, HBA 9, HBD 1, PSA 102.99, QED 0.45
Compound (SMILES): c1ccc(CC2CCCN(CCNC3CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: ZCGPBRTYKAWBMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.58, ALogP 3.81, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FSLMLZJUWACZOT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP -0.39, HBA 7, HBD 2, PSA 118.17, QED 0.65
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIKey: HKSGVEJHRVXLRV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.04, ALogP 3.63, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ccncc4)c3)CC2)c(N)n1
InChIKey: RKHNFHUTFHUIOV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 347.43, ALogP 2.03, HBA 7, HBD 2, PSA 97.19, QED 0.75