lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nnn1Cc1ccccc1
InChIKey: TURZPNGJLVGWHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.56, ALogP 4.78, HBA 8, HBD 1, PSA 105.3, QED 0.34
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OPLQYRCTXZTPJY-MDPBOFDDSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 4237.07
Compound (SMILES): Nc1nc2c(-c3cccc(Cl)c3Cl)cccn2n1
InChIKey: ZUBUXAHOZYAFJN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.74
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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)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: HWRBOADWRKKANI-FZROKKBKSA-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1510.68
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4ccccc4)nc4ncnn34)cc2)CC1
InChIKey: IILUZZDVOLPYKM-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(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.48, ALogP 3.29, HBA 7, HBD 1, PSA 61.59, QED 0.58
Compound (SMILES): C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCCCC2)CC1
InChIKey: ZXRUHYZEZUIQGS-HMILPKGGSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.1, ALogP 5.35, HBA 4, HBD 2, PSA 72.88, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: QYIMXVFZSAMMCO-VAWYXSNFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 4.31, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CN(C)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(F)(F)F)n1
InChIKey: AJUCURXNUZQREU-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.41, ALogP 2.76, HBA 7, HBD 3, PSA 110.27, QED 0.56
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1
InChIKey: PLZJQZHNKPIQJB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.49, ALogP 1.43, HBA 5, HBD 3, PSA 81.67, QED 0.68
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1F
InChIKey: YRMVCBBTNHSTDS-NTEUORMPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.45, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): OCCCNCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: RAYHNWDIUKVEQH-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 317.43, ALogP 2.99, HBA 4, HBD 3, PSA 70.17, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c4c(ccnc24)C(=O)N3C)cc1
InChIKey: MILWKZZNCUGRLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.4, ALogP 2.93, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(F)cc3)cc2)cc1
InChIKey: DGMAZLYSMDRMCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 451.5, ALogP 7.09, HBA 4, HBD 1, PSA 51.47, QED 0.27
Compound (SMILES): COc1ccc(CNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: QQMXZFDAWDECOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.8, ALogP 3.55, HBA 6, HBD 1, PSA 61.2, QED 0.74
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: NWGYXMLOFWWVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 6.58, HBA 9, HBD 0, PSA 109.59, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIKey: UXGVQPCQEBCKED-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.57, ALogP 6.16, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): CC[C@H](C)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: CAGOJJRSKZLRLC-ZETCQYMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to recombinant human RXRalpha LBD (592 to 1386 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence quenching assay
Measurement: Kd = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 234.25, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): CCOc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(OCC)c(OCC)c(OCC)c1)[C@@H](c1cc(O)c(OCC)c(OCC)c1)O2
InChIKey: QNYUPQMBRWBCFP-FIRIVFDPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in HEK293/ABCB1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1 uM incubated for 48 hrs by MTT assay (Rvb = 8.08 uM)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 626.7, ALogP 6.39, HBA 11, HBD 2, PSA 131.37, QED 0.18
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: GEULRCAVYVOGLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.46, ALogP 3.93, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCl)cc32)c1C
InChIKey: YNVIFCJAXUXMHF-PDGQHHTCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Irreversible inhibition of recombinant human FLT3 D835Y mutant (571 to 993 residues) expressed in baculovirus expression system preincubated for 5 to 30 mins followed by myelobasic protein addition measured after 120 mins in presence of ATP by ADP-Glo assay
Measurement: Ki = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 471.99, ALogP 3.37, HBA 4, HBD 4, PSA 106.33, QED 0.33
Compound (SMILES): CC(C)c1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: JXUNYBRBNFLMEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 362.31, ALogP 3.58, HBA 5, HBD 1, PSA 83.18, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(O)cc2ccccc12
InChIKey: ZWMJWQFOQYSJFU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccccn4c3NCCOC)c2c1
InChIKey: BFPHHEAZFVQIKL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 406.49, ALogP 4.3, HBA 7, HBD 1, PSA 69.27, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccc3ccccc3c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: LASVZPOJIOVVPA-PRDVQWLOSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 516.57, ALogP 1.2, HBA 8, HBD 5, PSA 154.42, QED 0.31
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Br)c1C
InChIKey: HYLWUCILYIJCNJ-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 497.41, ALogP 6.07, HBA 5, HBD 1, PSA 72.31, QED 0.34
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AORBLNJOGFVBHI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 431.46, ALogP 1.66, HBA 10, HBD 3, PSA 131.13, QED 0.42
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: DWFUTZFPGPEXNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 312.41, ALogP 2.85, HBA 4, HBD 3, PSA 55.73, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VXBSRGGKZDAXAH-XJUUKQATSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1399.52
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: DEELMEYKQLQFIQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): Oc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1
InChIKey: FLJQPWRPPBTVIK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 355.32, ALogP 5.02, HBA 3, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HIJYEAFQZCOQSK-FIZHSGQXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 769.08, ALogP 8.47, HBA 6, HBD 4, PSA 159.1, QED 0.08
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2)cc1
InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cccc(-n2cc(/C=N/NC(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)nn2)c1
InChIKey: CJOVPJBJVBMKAQ-OKCVXOCRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition further incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.55, ALogP 4.79, HBA 10, HBD 2, PSA 134.01, QED 0.2
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)cn2)CC1
InChIKey: OFNQWTBYWOSMLZ-UWUNEBHHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.49, ALogP 5.1, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): Cc1ccc(N2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)cc1F
InChIKey: KCZHRHIJVHZDHB-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay
Measurement: EC50 = 0.0114 nM (pChEMBL 10.9399995803833)
Descriptors: MW 468.97, ALogP 4.04, HBA 8, HBD 1, PSA 75, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: JLOUTFSKKAUKIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.85, ALogP 4.21, HBA 4, HBD 4, PSA 111.69, QED 0.45
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(CCNS(=O)(=O)c3cccnc3)cc2)cc1
InChIKey: DBGPUSVWRDGQFP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.59, ALogP 3.7, HBA 6, HBD 2, PSA 117.7, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)ccn1
InChIKey: LPSFTIULMCSKFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZGIYVEHEYLBICB-UUSLHFIFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2219.69
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-LMIIKYDLSA-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 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)CC(=O)OC(C)(C)C(=O)O)c(OC)c3)nc2c1
InChIKey: FSJREQJUAPUROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 530.49, ALogP 2.33, HBA 11, HBD 2, PSA 172.57, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CC[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SLAABAYQWXOBHL-FGFGMPOZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 844.22, ALogP 8.35, HBA 7, HBD 4, PSA 150.03, QED 0.17
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)c2ccccc2)c1
InChIKey: WSTPSAASNKSHRT-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 675.66, ALogP 3.61, HBA 6, HBD 4, PSA 146.36, QED 0.15
Compound (SMILES): COc1ncc(NC(=O)C2CCN(c3ncccc3Br)CC2)cc1Cl
InChIKey: GIDCUMYFBXLAQF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.71, ALogP 3.76, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): O=S1(=O)CC(c2cccc(C(F)(F)F)c2)c2c(C3CC3)nn(-c3cccc(F)c3)c2O1
InChIKey: ICOHSQZYWBIERG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.43, ALogP 4.76, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): Cn1ccc(-c2cccc(COc3cc(N)nc4[nH]nnc34)c2)n1
InChIKey: WGMJNFFLMIILAZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.34, ALogP 1.91, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
InChIKey: FAUOIWKXVZMERY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.39, ALogP 1.55, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
InChIKey: VIJQNICNJXEIHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated Acetyl-Histone H4 (Lys5, 8, 12, 16) peptide binding to GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) after 30 mins by Alphascreen method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.59, ALogP 4.28, HBA 6, HBD 2, PSA 96.43, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccco1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: YUXSPZYTMILKDO-CSKARUKUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.82, ALogP 5.97, HBA 3, HBD 0, PSA 35.14, QED 0.32
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]
InChIKey: FHNUJMVKWDDZEH-ZSVAQUKISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition constant using Z-Arg-Arg-AMC as substrate measured every 5 mins for 1 hr by fluorescence assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.52, ALogP -2.06, HBA 7, HBD 7, PSA 253.58, QED 0.03
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: IAPYABXXGAYTTD-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 777.93, ALogP 7, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): CC(C)(CCl)C(=O)Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: ITVGSUDIXKOOGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.81, ALogP 3.65, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): CCCCC(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: LGZVZMDOBADMFD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.91, ALogP 6.55, HBA 3, HBD 1, PSA 37.53, QED 0.41
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC#N)N3CCN=C23)nc2ccccc12
InChIKey: FHUSJWKTXODCNF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.54, ALogP 1.42, HBA 10, HBD 1, PSA 132.56, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)c2cccnc2[nH]c1=O
InChIKey: HOHNPZFKJNMKDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 234.21, ALogP 0.81, HBA 5, HBD 2, PSA 92.28, QED 0.75
Compound (SMILES): CCCNNC(=O)c1cccc(CNCCc2c(C)[nH]c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: ZOMRKQFCDNFUKK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 673.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: FZSUWIXCCPYYTK-AUEPDCJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.38, ALogP 2.22, HBA 5, HBD 2, PSA 121.93, QED 0.49
Compound (SMILES): COc1ccc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)cc1N1CCOCC1
InChIKey: COUVQOAOKICOLA-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 407.5, ALogP 0.45, HBA 7, HBD 0, PSA 89.35, QED 0.67
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2c(C)c(C(C)(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIKey: YJBIJSADNXKMAK-XUZZJYLKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.62, ALogP 4.99, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): FCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C
InChIKey: GMZVNHFKWDLAJN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by TR-FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 593.75, ALogP 7.22, HBA 7, HBD 2, PSA 97.96, QED 0.15
Compound (SMILES): CCCCOC(=O)Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)n[nH]1
InChIKey: MLWHQHRPLFMZHY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) using Kemptide as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 581.67, ALogP 4.81, HBA 9, HBD 4, PSA 157.06, QED 0.18
Compound (SMILES): CN(C(=O)Nc1cn2ccccc2n1)[C@@H]1CCN(C#N)C1
InChIKey: CZYRXBURHBTUFL-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 284.32, ALogP 1.35, HBA 5, HBD 1, PSA 76.67, QED 0.84
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O
InChIKey: XUTGEORVTLRZAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.432 nM (pChEMBL 9.369999885559082)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: IMLCNTYFRWBDSE-LBNPYAOOSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1920.13
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc(-c4ccccc4)[nH]n3)cnc2c1
InChIKey: PYVXXNFWFWNFKR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.37, ALogP 3.89, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LCUHCXJLQXRNMU-VBSBHUPXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 557.39, ALogP 0.32, HBA 10, HBD 6, PSA 213.13, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.88, ALogP 0.54, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2cccc(F)c2)c1
InChIKey: PABQBMOCJPFVNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC3(COC3)C1)c1nnc(C)n1-2
InChIKey: PZEWUBDKFYSOPI-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of acetylated biotin-labelled RHGSGSK binding to N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.01, ALogP 4.05, HBA 7, HBD 0, PSA 72.61, QED 0.57
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C#N)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: BBQOHEYUCSODIR-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 620.65, ALogP 4.42, HBA 8, HBD 1, PSA 100.29, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UGKJQTSEWSOLGS-YHLMDPJMSA-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 = 25395 nM (pChEMBL 4.590000152587891)
Descriptors: MW 3300.98
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: QPMJVMRXHVBQDQ-GLPURKBPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 839.21, ALogP 10.42, HBA 6, HBD 4, PSA 159.1, QED 0.06
Compound (SMILES): C#CCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: SGFHYYYJCRCASP-VIFPVBQESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 71460 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.34, ALogP 0.44, HBA 7, HBD 4, PSA 116.09, QED 0.26
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1
InChIKey: HEJQEWVCPSKLIX-VGOFMYFVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 20.33 nM (pChEMBL 7.690000057220459)
Descriptors: MW 459.34, ALogP 5.39, HBA 5, HBD 0, PSA 68.55, QED 0.25
Compound (SMILES): CC1(Nc2nc(-c3cn[nH]c3)nc3cnccc23)CCC1
InChIKey: NWSFCBWLGUNPJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.33, ALogP 2.77, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: VSUHZFYKALKPLP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 539.02, ALogP 5.62, HBA 8, HBD 3, PSA 145.22, QED 0.26
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTQLSJGSTCMHOU-NVJADKKVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): Cc1cn2c(cc(C)c3c(N)c(C(=O)N[C@H]4CCc5ccccc54)sc32)n1
InChIKey: DWCBPLUJEUVMFM-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.49, ALogP 4.17, HBA 5, HBD 2, PSA 72.42, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CC2)NC(=O)C2CCCCC2)cc1
InChIKey: WTIVOZJPVSPNMJ-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.62, ALogP 3.57, HBA 4, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): Cn1c(C(=O)NC(CO)c2ccccc2)cc2cc(Cl)ccc21
InChIKey: PIWRIMOCAQYEKE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.8, ALogP 3.3, HBA 3, HBD 2, PSA 54.26, QED 0.77
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)cc2)C1
InChIKey: SFYBOLDZCPBPKD-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical Fluorescence Intensity IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.79, ALogP 2.69, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCSC(=S)N(C)C)cc3)ncc2F)c1
InChIKey: SJWQGWMHCVVRGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 540.69, ALogP 5.97, HBA 8, HBD 3, PSA 91.41, QED 0.15
Compound (SMILES): CC(C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: OFCQCSHBABYJSE-PKDNWHCCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.89, ALogP 4.01, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): Cc1ncc(NC(=O)Nc2ccccn2)c(-c2ccccc2)n1
InChIKey: NWPAIRZLGKDVNX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.34, ALogP 3.49, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCCC2)cc1)c1ccccc1O
InChIKey: QBQGJVIEKYYGBJ-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 1, PSA 49.77, QED 0.32