lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(-c2ccccc2)nc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: XKVSFBVVFLVHFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.3, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ncccn2)c1
InChIKey: ZLJUBUREAJVVIW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): NCc1cccc(-c2cccc(NCc3ccccc3CC(=O)O)c2)c1
InChIKey: GZAGMDUFYUWXGQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.43, ALogP 4.05, HBA 3, HBD 3, PSA 75.35, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](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(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)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(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: XMUQWKWHPFPHQR-FVSYENFBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2544.97
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GQHWDJHDJUGNLQ-KSRVCAILSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2584.01
Compound (SMILES): Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCC(C)C)c(C)c1
InChIKey: ZRZFQAKCVGHOEK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 491.98, ALogP 7.38, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: MPRZOKLPIVROML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.77, ALogP 3.59, HBA 4, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(Br)cc2)cc1
InChIKey: HHZDGJQZHBDQHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.44, ALogP 3.14, HBA 6, HBD 1, PSA 98.29, QED 0.59
Compound (SMILES): c1ccc(CCc2ccccc2-c2c[nH]nn2)cc1
InChIKey: MBDXJWMLJSOEGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 transfected in HEK293T cells assessed as kynurenine formation using L-Trp as substrate after 24 hrs
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 249.32, ALogP 3.26, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)cc1OC
InChIKey: GRMAJDNJVMECHA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.24, ALogP 2.24, HBA 6, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2Cl)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: JWUXXLXQXJBQIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6936 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Clc1ccc(CNCc2ccc(-c3ncccn3)cc2)cc1Cl
InChIKey: QONCZAUZVFSZQX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenoreceptor (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.25, ALogP 4.74, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): C=C1CC[C@@H]2[C@H]1C[C@]1(C)CC[C@@H](C(C)C)[C@H]1C[C@H]1O[C@@]21C
InChIKey: LYPLWDAACKFSKJ-UQEPQNNOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.48, ALogP 5.21, HBA 1, HBD 0, PSA 12.53, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: JDUZBHYJXZAOBF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.37, ALogP 4.08, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)ccn1
InChIKey: ISGLFFANKQXKOM-GFCCVEGCSA-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 297.32, ALogP 1.33, HBA 6, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LKCRBUFMFBJKHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 496.46, ALogP 4.52, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccccn1
InChIKey: OKRSVLDULHEXNG-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.24, ALogP 2.48, HBA 4, HBD 1, PSA 85.13, QED 0.51
Compound (SMILES): CNC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(OC)c(N3CC[C@@H](CN)C3)c(F)cc2c1=O
InChIKey: AJTIEYKWOWLVES-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 514.6, ALogP 4.01, HBA 6, HBD 2, PSA 89.59, QED 0.39
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c(OC)c1
InChIKey: QTQFHRQICMVGDY-VOTSOKGWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.43, ALogP 2.72, HBA 6, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5ccnc5C)cc(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: JWTHYBNVHVSYMC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 501.51, ALogP 6.82, HBA 4, HBD 2, PSA 75.6, QED 0.28
Compound (SMILES): O=C1/C(=N\Nc2cn[nH]c(=O)c2Cl)c2ccccc2N1c1ccc(Cl)cc1
InChIKey: UOBRGWFCXFAWJC-KQWNVCNZSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 26460 nM (pChEMBL 4.579999923706055)
Descriptors: MW 400.23, ALogP 3.57, HBA 5, HBD 2, PSA 90.45, QED 0.66
Compound (SMILES): CCCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: GZCWOXGIKJYICC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.41, ALogP 6.71, HBA 2, HBD 2, PSA 49.33, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@H](CCc3ccccc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: BBQSKYHKLFYCEI-FWJISPHASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 705.88, ALogP 5.5, HBA 6, HBD 4, PSA 142.16, QED 0.16
Compound (SMILES): Nc1cc(N2CCOCC2)c2ccccc2n1
InChIKey: LSGAWULNENTZPN-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 435000 nM (pChEMBL 3.359999895095825)
Descriptors: MW 229.28, ALogP 1.65, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2ncc(Br)s2)ccc1Cl
InChIKey: LPJBTTAJGCQDJA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.7, ALogP 4.67, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(Nc4cccc(S(C)(=O)=O)c4)nn23)cc1
InChIKey: IHRSQJRNOSBSMC-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 at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.52, ALogP 3.28, HBA 7, HBD 1, PSA 99.42, QED 0.49
Compound (SMILES): C#CCN1CCC(CCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: CSNTUGFQQMUWSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.35, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccccc1/C=C/c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIKey: CVWNHYPGKTUTJX-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.34, ALogP 3.55, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LWJSDUSABZLIKQ-BLLLJJGKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.36, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.89
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIKey: KVEDLFCMPYPWSC-CYBMUJFWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.35, ALogP 2.56, HBA 5, HBD 3, PSA 114.54, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: OFBVDWANUFAZND-FXVJXKIMSA-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-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 766.76, ALogP 3.08, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: GPVLFJQPHXESFM-IBURTVSXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as km using S-2251 as the substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 526.64, ALogP 2.25, HBA 7, HBD 5, PSA 182.48, QED 0.13
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)NO
InChIKey: BZSGIZBNTRIRIE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 371.35, ALogP 2.41, HBA 6, HBD 2, PSA 129.85, QED 0.25
Compound (SMILES): Cc1ccc(O)c2c1CCOC2=O
InChIKey: SUYBYLWNIBNBAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 178.19, ALogP 1.41, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: FEKWVEAARQTFLV-JUVGHQCCSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 699.98, ALogP 4.82, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1cccc(Br)c1)=N/O
InChIKey: QFLIMIWCNQIWFZ-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 364.22, ALogP 0.23, HBA 5, HBD 3, PSA 121.85, QED 0.38
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(Oc4ccccc4)c23)n1
InChIKey: ZTMDQDIPQCDPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 535.61, ALogP 4.66, HBA 9, HBD 3, PSA 124.19, QED 0.27
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3cccc(Cl)c3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: SABXPQMXGDEINY-LBZQVFOQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.11, ALogP 4.08, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): Cn1cc(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1
InChIKey: MXRFFNYLFKXZHZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.53, ALogP 4.91, HBA 8, HBD 2, PSA 102.55, QED 0.37
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3C3CC3)c(O)c(F)c2Br)C1=O
InChIKey: SAIZUUSCVDEJHF-XGICHPGQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.33, ALogP 3.79, HBA 8, HBD 2, PSA 118.64, QED 0.6
Compound (SMILES): O=C(CCNCC1COc2ccccc2O1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
InChIKey: FQWOVXXZSLCPOJ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.67, ALogP 3.58, HBA 8, HBD 1, PSA 85.69, QED 0.35
Compound (SMILES): CCc1nc(C)c(-c2csc(Nc3ccccc3CC)n2)s1
InChIKey: RVVBOCHPYMFNAM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.49, ALogP 5.44, HBA 5, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIKey: HDRZNTAYIYSOSB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 359.5, ALogP 3.18, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: NHYIJWKVURBCDX-AWNIVKPZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 <= 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.49, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): COCCNc1nc(NCCc2c(C)[nH]c3ccccc23)nc2[nH]cnc12
InChIKey: TVUJWFWBBDLVQV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 365.44, ALogP 2.86, HBA 6, HBD 4, PSA 103.54, QED 0.36
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RSMWBOGKPNNWGN-CYBMUJFWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.93, ALogP 3.15, HBA 7, HBD 3, PSA 119.83, QED 0.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2CSCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
InChIKey: SBMZENMLQXONIH-NMUYSDPUSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1757.01
Compound (SMILES): C=CCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: OYGGPYFWXATGQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 5.43, HBA 6, HBD 2, PSA 79.38, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCC1
InChIKey: BSUPEEJYKZUUPF-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 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 359.45, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@H]2c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: QCPROCKSAOSWNY-SWLSCSKDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.26, ALogP 4.76, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Cc1c(C(O)CN2CCc3nc(-n4cc(C#N)c5ccccc54)ncc3C2)ccc2c1COC2=O
InChIKey: LUIZMLDOODRRMC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.51, ALogP 3.36, HBA 8, HBD 1, PSA 104.27, QED 0.46
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BKXPOAJAUMGKHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.52, ALogP 2.06, HBA 7, HBD 1, PSA 116.75, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1
InChIKey: HDPLOTVFGCOVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 481.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.42, ALogP 1.79, HBA 9, HBD 2, PSA 133.61, QED 0.37
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1F
InChIKey: DMIRFYYZRJSZPF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.34, ALogP 2.72, HBA 4, HBD 2, PSA 92.7, QED 0.84
Compound (SMILES): Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FYZYNONXSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.22
Compound (SMILES): Cc1c(CCC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: RLQBXYWHHIUGGM-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome beta 5i
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.43, ALogP 4.05, HBA 7, HBD 0, PSA 107.03, QED 0.34
Compound (SMILES): N#CN1CCC(NC(=O)c2nc(-c3ccccc3)cs2)C1
InChIKey: IKWTYCKYUFAZEW-UHFFFAOYSA-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 298.37, ALogP 2.1, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: OTYMKBSXUVBSCE-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.57, ALogP 5.15, HBA 5, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIKey: GAQJQGUKHVKPTO-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.46, ALogP 3.78, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)Cc1nn(C)c2c1COc1ccccc1-2
InChIKey: GODKJEVZMVSWLA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.12, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc2ccccc12
InChIKey: LHEYBUYRTVUSIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3298.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.47, ALogP 3.12, HBA 5, HBD 1, PSA 102.06, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)O)cc2)nn1
InChIKey: JPCSSEPGCZCVPP-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.49, ALogP 3.48, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FRCJJDQYJJIVLN-QGZVFWFLSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.38, ALogP 2.86, HBA 3, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCNC(=O)NCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: OPAUKFCZNBYTSB-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 614.87, ALogP 4.59, HBA 7, HBD 6, PSA 124.11, QED 0.1
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: NIGJGYSYCXAFNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 535.56, ALogP 7.85, HBA 4, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ABHDCLDAAZIPMQ-XGAFWQRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.54, ALogP 4.05, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Clc1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: DKFFXHUGUKTEDT-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.16, ALogP 4.79, HBA 4, HBD 0, PSA 51.28, QED 0.65
Compound (SMILES): CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIKey: UPROASUHVXBPHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 545.42, ALogP 4.58, HBA 8, HBD 2, PSA 119.48, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCCc1ccc(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIKey: WCMBRRBMZOAXNH-VPIMWYQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1181.35
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OJTZSYVYSGXUJP-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 690.49, ALogP -1.62, HBA 20, HBD 7, PSA 320.42, QED 0.12
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(F)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: HTLMLNGBQHKZMI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.48, ALogP 2.92, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CNC(=O)C[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OJLKSQUCWFINNA-UNLLQCRWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1820.95
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JYBYRHHEZONZJB-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 = 48.75 nM (pChEMBL 7.309999942779541)
Descriptors: MW 297.36, ALogP 2.58, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(N3CCOCC3)c2)ccc1C(N)=O
InChIKey: ABOJMONYYGQPBY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.41, ALogP 2.47, HBA 5, HBD 1, PSA 77.68, QED 0.9
Compound (SMILES): CCCCCCCCCCCCCCC=C(C(=O)O)C(=O)O
InChIKey: SHJCGCHPUSLKQU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human P300 (1284 to1673 residues) catalytic domain expressed in Escherichia coli by SPR analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.45, ALogP 5.17, HBA 2, HBD 2, PSA 74.6, QED 0.19
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3N3CCc4cccc(C)c43)cn(C)c(=O)c2[nH]1
InChIKey: WUUAMMFOYHVBJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.64, ALogP 4.08, HBA 6, HBD 2, PSA 104.27, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cc(-n2ccnn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: FFAHILXYKGISJH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.36, ALogP 1.45, HBA 7, HBD 3, PSA 126.72, QED 0.64
Compound (SMILES): COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1
InChIKey: QQLYWGQNVSLCFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from PerkinElmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) was purchased from Millipore (Bedford, Mass.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from SigmaAldrich (St. Louis, Mo.). Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from GE healthcare life sciences (Piscataway, N.J.).The kinase reaction was conducted in polystyrene 384-well matrix white plate from Thermo Fisher Scientific in a final volume of 25 μL Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 20 μM ATP, 0.2 μCi [γ-33P] ATP, 4 nM PI31(6. Reactions were incubated for 210 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 150 mM potassium phosphate pH 8.0, 20% glycerol. 25 mM EDTA, 400 μM ATP. The final concentration of SPA beads was 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1800 rpm for 10 minutes, the radioactivity of the product was determined by scintillation counting on Topcount (PerkinElmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 428.97, ALogP 4.11, HBA 7, HBD 1, PSA 82.09, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C4)c1
InChIKey: IBDPJLBPGLYZIS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.56, ALogP 4.1, HBA 9, HBD 1, PSA 127.56, QED 0.31
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3)cc1
InChIKey: FVFSUZHBTIUSFU-YERRWYKUSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1605.78
Compound (SMILES): Cc1ccc(Cn2cc(COc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIKey: JUVIHJSWFPMOQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 577.69, ALogP 5.02, HBA 8, HBD 1, PSA 102.49, QED 0.25
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(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(N)=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: FBNHDCVDNRWGTR-QBHIEURSSA-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 suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2886.52
Compound (SMILES): CCCCc1nc(C(C)C)c(Cc2nc(C(C)(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: OFKCDDLAZLTQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 582.71, ALogP 6.04, HBA 9, HBD 1, PSA 132.7, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CCSC)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GCZMUDVZVZVXLL-VWLOTQADSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 707.61, ALogP 5.15, HBA 10, HBD 2, PSA 166.71, QED 0.15
Compound (SMILES): CN(C)C(=O)c1c(O)c2ccncc2[nH]c1=O
InChIKey: KEASMJFUOKUMEO-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 233.23, ALogP 0.33, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): O=C1N/C(=N\c2ccc3oc(=O)ccc3c2)S/C1=C/c1ccc(Cl)cc1
InChIKey: VJCSKCRTROHSRP-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.83, ALogP 4.34, HBA 5, HBD 1, PSA 71.67, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)NCC2(O)CCCC2)c1OC
InChIKey: GTJLAQYSDZBUDK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.35, ALogP 2.13, HBA 4, HBD 3, PSA 79.82, QED 0.78
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(F)cc(F)c1
InChIKey: BWUNECSACYSNSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73