lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: URXYIEHEYCMTHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 18.46 nM (pChEMBL 7.730000019073486)
Descriptors: MW 368.44, ALogP 4.35, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): C[C@H](C(=O)Nc1cc(-c2cccc(Cl)c2)no1)[C@@H]1CCN(C#N)C1
InChIKey: MLSIFLHNCUDDIH-WCQYABFASA-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 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 0.05 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 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 344.8, ALogP 3.37, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: KDQMNWLPMNYSNX-CMDGGOBGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 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 516.02, ALogP 4.98, HBA 8, HBD 1, PSA 82.15, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2cc3cnccc3s2)n1
InChIKey: MAMBYTIDCODOCF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.53, ALogP 5.98, HBA 5, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: FOXYYCJUQCUSPX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.47, ALogP 4.01, HBA 6, HBD 2, PSA 87.83, QED 0.48
Compound (SMILES): CC(C)n1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1
InChIKey: XWIKULBVOHHEFY-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.92, ALogP 4.2, HBA 8, HBD 2, PSA 97.86, QED 0.42
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZSKFPKVHQIXSSM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1125.16
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-XTWGIRIWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ABZBNXFGYUSVCJ-UYMKNZQYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 909.1, ALogP 5.75, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: QTLRRNZKAWBUCH-BRQCNEMXSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 2077.37
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: OYWQSCWALWFQRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-FQEVSTJZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 365.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: CFBABEXMQRIUGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)ccc2[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: WVTISNXXWFIIOL-BHVANESWSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 635.7, ALogP 8.25, HBA 7, HBD 1, PSA 95.07, QED 0.16
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1
InChIKey: FKYXSHTZUMEPFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase and human b5 reductase assessed as reduction in 7-Hydroxyquinoline production using 7-benzyloxyquinoline as substrate and NADPH incubated for 15 mins by fluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.64, ALogP 4.27, HBA 11, HBD 2, PSA 118.8, QED 0.28
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCC1
InChIKey: OVUSFNJGCQBCCY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.4, ALogP 3.45, HBA 4, HBD 2, PSA 72.42, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCO[C@]21CC[C@H](NCC2CCCCC2)CC1
InChIKey: AQZKAHGFUOVNTK-XUTJKUGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DUUIIYSIDUKKQO-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human PLC/PRF/5 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 510.55, ALogP 2.35, HBA 9, HBD 4, PSA 156.7, QED 0.17
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1
InChIKey: IGYZGYVIMRJJRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.5, ALogP 3.01, HBA 8, HBD 3, PSA 109.3, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: BNRDHHALNBJGIK-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.02, ALogP 4.91, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1
InChIKey: FWBBCSKXUXMTJY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 647.27, ALogP 4.5, HBA 8, HBD 2, PSA 124.6, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: QQNNXZCVTLITFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 1.56, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: KXQYKIJQWCBWAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 371.53, ALogP 4.72, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: XKUVJLDXZJDCNG-AREMUKBSSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of recombinant human N-terminal 6xHis-tagged Bcl-w (M1 to R171) expressed in Escherichia coli using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: COUSRFONLIGCFQ-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 344.19, ALogP 2.83, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: NHUVYJAUZNBZPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.56, ALogP 3.35, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC[C@@H](O)C4)c4ccccc43)CC2)CC1
InChIKey: UVJCSVMAXSVVJZ-NMVJMZGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.65, ALogP 5.06, HBA 4, HBD 1, PSA 31.64, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIKey: LDAZZKPDFMKNSP-ULDMLYOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 768.94, ALogP 6.92, HBA 9, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIKey: OMWDTIYQEPDYHS-RKLCOFROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by gel filtration assay
Measurement: IC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.47, ALogP 4.1, HBA 5, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCN(C)C)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: IIHGBJYLFDXNJG-DHIUTWEWSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.65, ALogP 3.29, HBA 8, HBD 3, PSA 141.42, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: WALKBCDYHSEIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 0.92, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIKey: SJWIYNDYLDXFMU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.22
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1
InChIKey: YRWMWDLEUYLURJ-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 production preincubated for 30 mins followed by A23187 addition and measured after 30 mins by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.42, ALogP 3.9, HBA 4, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SC[C@@H]1c1ccccc1
InChIKey: BCDWEYSMCDBNJS-UZUQRXQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.52, ALogP 4.23, HBA 7, HBD 2, PSA 102.49, QED 0.56
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: QPNBWEBABUOGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 369.26, ALogP 2.09, HBA 7, HBD 1, PSA 80.4, QED 0.88
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: DBLYUECFQBVGCM-FQEVSTJZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 663.6, ALogP 7.93, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3cc(F)cc(F)c3)cc2)cc1
InChIKey: PSWUOSREFSNAIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.49, ALogP 7.23, HBA 4, HBD 1, PSA 51.47, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIKey: XNUUHYUGXNCBIN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulation and measured after 6 hrs by immunoassay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.54, ALogP 4.56, HBA 8, HBD 1, PSA 94.07, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccc(F)cc32)c1
InChIKey: HNKJSOMMEONNEZ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 301.27, ALogP 2.63, HBA 5, HBD 0, PSA 61.44, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: BNPPTFDMNGSGIJ-UQIIZPHYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 445.56, ALogP 3.74, HBA 4, HBD 4, PSA 104.45, QED 0.42
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)CCO5)n[nH]3)cc2)CC1
InChIKey: UVJXOGHWHKUVGT-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 41.62 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.51, ALogP 3.77, HBA 5, HBD 3, PSA 82.28, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1COc1ccc2c(c1)CCC2
InChIKey: CPEIKVFFPXMHQI-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 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccccc4F)c3)ccc12)C1CC1
InChIKey: JNYMSOJGKCXZLV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(OCC3CNCC(F)(F)C3)n2)cn1
InChIKey: WZFYELPFTNDMJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.37, ALogP 2.05, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: XJEGPJUWBLDJHY-NHVCWHQQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3662.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: JJNMCSMLRZEMFM-HVCYTNTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.61, ALogP 4.69, HBA 5, HBD 4, PSA 100.27, QED 0.32
Compound (SMILES): Cc1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SHYPGOJMTGNFOV-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 500.57, ALogP 3.96, HBA 4, HBD 5, PSA 128.3, QED 0.16
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(C2CN(CCc3nc4ccccc4[nH]3)C2)sc1Cl
InChIKey: ACGRCPUFZTZMKU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.96, ALogP 3.78, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)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]([C@@H](C)O)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: VDIQLFPDZSQICF-WCAMJISASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI-(160 residues) (unknown origin)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 2911.53
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4ncccc34)cc12
InChIKey: FMJQBDRMAKWHII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.28, ALogP 3.15, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using peptide substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): Cn1cc2n(c1=O)C[C@@](C)(c1cc(NC(=O)c3ccc(C#N)cn3)ccc1F)N=C2N
InChIKey: BUDULEITQIRFAU-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 419.42, ALogP 1.48, HBA 8, HBD 2, PSA 131.09, QED 0.66
Compound (SMILES): COCCS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: PDQVWVCKCBINOF-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 523.62, ALogP 1.79, HBA 10, HBD 2, PSA 167.37, QED 0.31
Compound (SMILES): CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XAJQQTRAFMBOMC-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 250.29, ALogP -0.56, HBA 6, HBD 2, PSA 65.29, QED 0.65
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: VNTDZDNWMPCDCA-OAQYLSRUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak peptide binding to Bcl-xL (unknown origin) after 0.5 hrs by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.61, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: SRFNPVTZUOVJAD-ZSMILFTGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 852.99, ALogP 7.96, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccccc1
InChIKey: KZBOFRBSAKBDFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.95, ALogP 5.4, HBA 5, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIKey: LGCXMCBXSOYDBH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 393.45, ALogP 2.53, HBA 7, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): CC(=O)Nc1nc(SCCO)c(C#N)c(-c2ccco2)c1C#N
InChIKey: XUSDDLLNFIURBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.35, ALogP 2.13, HBA 7, HBD 2, PSA 122.94, QED 0.81
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: HWWZFJSXHSDFGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.69, ALogP 3.19, HBA 8, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)c1
InChIKey: VBKZWPKRNSRHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 247.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OCC(C)(C)C)n2cc[nH]c(=O)c12
InChIKey: QKDWIMCDHKTANN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 2, PSA 92.67, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCO)nc2N1C(C)C
InChIKey: RTXCCFIAPPYLHZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 3.23, HBA 8, HBD 3, PSA 119.92, QED 0.48
Compound (SMILES): Cn1c(Nc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: GZOAUJXWXHBKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): NC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: UIWURPYSOOTFBM-LWMIZPGFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 600.43, ALogP 5.77, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(C)N)C4)c3c2)cc1C#N
InChIKey: SMEKVAPKVDFUPI-IBYPIGCZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 431.5, ALogP 2.32, HBA 8, HBD 2, PSA 130.05, QED 0.63
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: SXEARXGUIYUIFF-FKHAVUOCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 502.57, ALogP 4.84, HBA 8, HBD 2, PSA 125.72, QED 0.33
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](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KSPFJAIIKASQCR-NWHGGJRKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 3740.49
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VJVPBFHLGGGYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)cccc4Cl)C3=O)ccc2N1
InChIKey: UCGLLJCTESZJHC-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LMHSPQRUMLCCEI-FPNNDXFKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 744.88, ALogP 5.14, HBA 11, HBD 4, PSA 202.81, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2
InChIKey: OFDCLFNYWAGEEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 1: Briefly, 20 μL aliquots of a 1.5× stock of ASK1, STK Substrate 3 and Assay Buffer were distributed in the wells of a white 384 well Optiplate, prior to addition of 0.3 μL of a 100× compound stock in DMSO, or DMSO alone in Blank and 100% Activity Controls. After a 10 minute pre-incubation, ASK1 protein kinase activity was initiated by addition of 10 μL of 300 μM ATP. After 5 hours, the kinase activity was quenched by addition of 30 μL of CisBio Kit 62ST3PEJ components: 0.5 μM of Streptavidin XL665; and 100×STK Antibody-Eu Cryptate; in Detection Buffer containing sufficient EDTA to chelate Mg2+ in the assay buffer. The plates were read after 65 minutes in an Envision Plate reader, with the following components and settings: Top Mirror, Lance Delfia Dual (662); UV Ex Filter, 320 nm (111); Emission Filter for donor, 615 nm (203); Emission Filter for Acceptor; 665 nM (205); and 100 usec delay, with 665/615 ratio output.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 2.17, HBA 8, HBD 1, PSA 116.07, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIKey: RFHGAZLSDXEWHE-BVRKHOPBSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 729.76, ALogP 5.29, HBA 9, HBD 4, PSA 193.94, QED 0.04
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(C(N)=O)c4ccccc43)CC2)CC1
InChIKey: OLKROLWNEXOWRE-HDICACEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2712 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.54, ALogP 4.59, HBA 3, HBD 1, PSA 51.26, QED 0.86
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cncnc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: UFCFJRDEOIURNU-SDHOMARFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 7476.39 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.55, ALogP 5, HBA 5, HBD 2, PSA 90.7, QED 0.41
Compound (SMILES): COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: NRHCONQSMYEKMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.67, ALogP 3.14, HBA 9, HBD 1, PSA 99.71, QED 0.39
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: MZTALFUHUNRMHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): N=C(CCl)NC/C=C/C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: UTLSDQLDTDZRJB-BJMVGYQFSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 341.84, ALogP 3.33, HBA 2, HBD 3, PSA 64.98, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZMHBWRHTCVMFIG-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 3390.84
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCCNCc2nc3ccccc3[nH]2)n1
InChIKey: CCJPNSJHOCFNMM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2)cc1
InChIKey: WZSKNOTUTMVZRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.52, ALogP 6.82, HBA 5, HBD 1, PSA 75.26, QED 0.27
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: BLVUOIKRKMBLEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 603.81, ALogP 7.83, HBA 6, HBD 1, PSA 72.28, QED 0.14
Compound (SMILES): N#Cc1cc(F)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: PSUPGIHZYGUBGJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 5.74, HBA 3, HBD 0, PSA 53.33, QED 0.55