lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1O)N1CCC2(CCC2)C1
InChIKey: RFVPGHJIANSXHT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.18, ALogP 3.72, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCC3CCC3)ccc12
InChIKey: QXFFKLIVOCUSTH-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 316.35, ALogP 3.22, HBA 4, HBD 1, PSA 76.74, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ONVNUBAXWAHVEF-WNVKXBHVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 569.7, ALogP 2.12, HBA 7, HBD 4, PSA 146.36, QED 0.21
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccccn4)CC3)n[nH]c2N1
InChIKey: WVMWLQLFMDDMPA-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.36, ALogP 2.28, HBA 5, HBD 3, PSA 94.14, QED 0.74
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
InChIKey: YLMSYILFMFSACR-YVZIWFGQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3643.41
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-NQIIRXRSSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2cc(-c3ccccc3)no2)C1
InChIKey: SDDQUVJQWJNKLP-HNNXBMFYSA-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 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 462.48, ALogP 3.33, HBA 7, HBD 2, PSA 114.59, QED 0.45
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: PZMGYJKEQGKYMX-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.36, ALogP 2.01, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): Fc1cccc(Nc2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: WLRSLSAGIHMHHP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 314.36, ALogP 5.78, HBA 2, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: GIVZCECIJUOSNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.54, ALogP 6.15, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIKey: OTJZZTYAQSAJPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.42, ALogP 5.86, HBA 3, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: XAGWTCOYUCLTCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 659.61, ALogP 7.95, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1
InChIKey: XJZDZBZJPVLTAP-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 5.2, HBA 4, HBD 3, PSA 104.37, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WWMHTEQHFDFDLA-QYZUVDAWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 635.34, ALogP 8.88, HBA 4, HBD 3, PSA 100.56, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)s3)c2)cc1
InChIKey: GYBJHOANUGUAGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 555.7, ALogP 6.04, HBA 7, HBD 3, PSA 109.58, QED 0.26
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.58, ALogP 4.2, HBA 7, HBD 1, PSA 85.52, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CKYPCSUJLCYETL-DHTHAPDWSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3004.57
Compound (SMILES): COc1ccc(C2Oc3cc(OC)cc(O)c3C(=O)C2c2c(OC)cc(O)c3c(=O)cc(-c4ccc(OC)c(OC)c4)oc23)cc1
InChIKey: BZEKKSSYFMPCCF-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Papaya papain using Z-FR-MCA as substrate by spectrofluorimetric method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 626.61, ALogP 6.01, HBA 11, HBD 2, PSA 143.12, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc(C)c3c(C)nc4scnc4n23)cn1
InChIKey: UHYHKBMUTNEOLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.37, ALogP 3.33, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2cc(Cl)ccc2[nH]1
InChIKey: KCRGBCOERUHZLY-NTEUORMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of recombinant Dengue virus 2 S-16803 NS2B-NS3 protease using Bz-nKRRAMC as substrate preincubated with enzyme followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.87, ALogP 5.71, HBA 4, HBD 2, PSA 89.77, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RGEGJTMHGJKXPT-FEGMRUHTSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1650.67
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C)CC3)ccc2n1
InChIKey: RZFAHYDXLOTFHH-KBAYOESNSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.58, ALogP 6.07, HBA 5, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1cc(C)n2nc(CCNc3ncc4ccccc4n3)nc2n1
InChIKey: QIIMATLAZHTCSZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.37, ALogP 2.34, HBA 7, HBD 1, PSA 80.89, QED 0.62
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2)CCC1
InChIKey: RGPTVCHISMSLQC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 38040 nM (pChEMBL 4.420000076293945)
Descriptors: MW 221.69, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(C(=O)CN1CCOCC1)c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: JRAULUZYXCYHLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.55, ALogP 2.77, HBA 5, HBD 0, PSA 45.25, QED 0.7
Compound (SMILES): Nc1ncc2ccn(-c3ccnc(C#CC4(O)CCNCC4)c3)c2n1
InChIKey: ADYBDDKIBWHJQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 0.86, HBA 7, HBD 3, PSA 101.88, QED 0.57
Compound (SMILES): C=C(C)COc1ccc(-c2nc(C)c(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: HEWDGATUKQUOCY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 567.7 nM (pChEMBL 6.25)
Descriptors: MW 325.32, ALogP 2.27, HBA 5, HBD 2, PSA 116.07, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(F)nc2)CC(C)(C)N1
InChIKey: SFKXUGZADXKGDM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.38, ALogP 1.58, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: WFLCHKKTLKGXIT-ONTIZHBOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.63, ALogP 1.61, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): COc1ccc(-c2cn3cc(-c4cc(OC)cc(OC)c4)ccc3n2)cc1
InChIKey: IHJONSSVOHRQHD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.41, ALogP 4.69, HBA 5, HBD 0, PSA 44.99, QED 0.52
Compound (SMILES): C#CCN(C)Cc1ccc(C)cc1
InChIKey: CENLKUAPIIECBZ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 173.26, ALogP 2.06, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Clc1ccc(/C=C(\Cn2ccnn2)c2ccc(Cl)cc2)cc1
InChIKey: WFOVOZCQPARZGI-RVDMUPIBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.22, ALogP 4.83, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: GTCYWLXMJRCJNE-QFRSUPTLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.79, ALogP 1.16, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)c(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIKey: OFTOXEBAWTUTNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.25, HBA 3, HBD 0, PSA 48.07, QED 0.36
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2ccc(Cl)cc2o1
InChIKey: VIGRYEXHAMKNRC-HJOGWXRNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 667.07, ALogP 2.39, HBA 9, HBD 5, PSA 214.23, QED 0.12
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-GOTSBHOMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cncs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: AQGDWJBKRNOFAU-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 3.21, HBA 7, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NC2CCOC2)c1
InChIKey: XWWAMKUOFLPIIN-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.23, ALogP 1.58, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): C[C@@H]1CN(Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3-c2ccc(F)cc2)C[C@H](C)O1
InChIKey: MIESVVLHUFOIOH-GASCZTMLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of mGlu2R (unknown origin)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.46, ALogP 2.84, HBA 5, HBD 1, PSA 77.56, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-KZIIWPKASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 1887.18
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc3c2CCC3N2CC3CCC(C2)N3C(=O)C2CCCCC2)c1
InChIKey: VBFDGEAXAXLPGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1692.5 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.63, ALogP 5.05, HBA 4, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): CC(C)Oc1cc(-c2cncc(N3CCCC3)c2)ccc1C(N)=O
InChIKey: BYGXGYPCDPPVGV-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.41, ALogP 3.23, HBA 4, HBD 1, PSA 68.45, QED 0.92
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RHYFDPNCTZTSIK-JTYUGPCGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCN5CCN(C)CC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VTGZQCJCEVIREQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 666.71, ALogP 2.25, HBA 12, HBD 2, PSA 151.88, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: QLXFJFOHLZOGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.64, ALogP 4.18, HBA 8, HBD 2, PSA 107.37, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccc(Cl)cc3)cc2N1C1CCCC1
InChIKey: IXFPFQLLCPAYHV-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 548.09, ALogP 4.09, HBA 7, HBD 0, PSA 77.81, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)C)c2)cn1
InChIKey: RALKOVHFGYUBAB-RUZDIDTESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 466.59, ALogP 4.95, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: HPHXVSOTCRSAIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.79, ALogP 5.86, HBA 2, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nncc2C(N)=N1
InChIKey: XIOGEDRAOXMYRT-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIHPKECMCOYBPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 626.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.48, ALogP 0.25, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): C[C@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)CCN1C(=O)C1CCCC1
InChIKey: NPKUAZHOMWGDIF-SXMXNQBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 384.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.59, ALogP 4.52, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): N#Cc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccccn2)c1
InChIKey: XEEVAYVGSAOFLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.43, ALogP 3.93, HBA 6, HBD 1, PSA 91.14, QED 0.65
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](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LSMFJUAKPZSCAY-ZPKWEHMCSA-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 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2755.32
Compound (SMILES): CCc1c(S(=O)(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JAASQQWXMXXHOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.99, ALogP 3.74, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): CC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIKey: OGIWVQQXVGAOAK-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.39, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: RBVKJNQARSDYEL-SXWJLUOBSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1543.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: FLTIMXZSLYRKOV-QPFBIXMUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1046.24
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1
InChIKey: PWIRWVXBIKGTOP-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.51, ALogP 3.57, HBA 9, HBD 0, PSA 109.61, QED 0.37
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: STXAYXIUQRNEBG-INIZCTEOSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(=O)NC(C)C
InChIKey: QWDDDECELIWXSQ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.32, ALogP 2.08, HBA 5, HBD 2, PSA 89.03, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCNCC4)c4ncnc(N)c34)cc2)no1
InChIKey: QJFMRYSLDNTGSK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.61, ALogP 3.52, HBA 9, HBD 4, PSA 139.16, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: DJSUCHMXQOIATH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 328.8, ALogP 2.54, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F
InChIKey: JJGHCGAGHCPPMU-SDQZRDCKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.55, ALogP 4.57, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc4c(cc3C2)OCO4)CC1
InChIKey: CCMCQXPLCVUZML-RZDIXWSQSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCc3ccccc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: BXIHCWOUEXYVFX-JOUCFGCLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 672.78, ALogP 0.14, HBA 14, HBD 6, PSA 220.2, QED 0.1
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc(F)c2N1
InChIKey: FYHNJMPUXDFQCU-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.84, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): CC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)C1
InChIKey: QERARDQNLNLVQS-VLIAUNLRSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.53, ALogP 5.02, HBA 6, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CCO)c1-2
InChIKey: IXXWMAWXWVVICT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.51, QED 0.62
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)nn1
InChIKey: CFPBGXJXTBQODU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.39, ALogP 2.39, HBA 7, HBD 2, PSA 93.54, QED 0.76
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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)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(=O)N[C@@H](C)C(N)=O
InChIKey: BZNVMMZHZOGISG-XFVSJQOVSA-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 2705.11
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
InChIKey: DDHTXLSWEKZONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): O=C(NCc1ccc(C(=O)NC2CC2)cc1)c1cnn(-c2ccccc2)c1
InChIKey: JHDXPBOKKDLJRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 360.42, ALogP 2.69, HBA 4, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): CN1CCN(c2nc(N)nc(CS(=O)(=O)c3ccccc3Cl)n2)CC1
InChIKey: WWPMYLXEYGNGDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 3574 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.88, ALogP 0.83, HBA 8, HBD 1, PSA 105.31, QED 0.83
Compound (SMILES): O=S(=O)(c1cc(F)c(F)c(F)c1)N1CCC2(CC1)OCCS2
InChIKey: HOZSWRSBKAHQSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 2.35, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WJTLDWITGCYMQG-QYUGSZHDSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1568.8
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GMPFGFALXNLDAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 603.81, ALogP 7.73, HBA 6, HBD 2, PSA 81.07, QED 0.13
Compound (SMILES): CN1CCN(CCOc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: GOVCXLYQFHKEOM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 539.66, ALogP 1.43, HBA 8, HBD 1, PSA 88.25, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(OC(F)F)ccc2c1
InChIKey: FSYRJALOHUHVHB-NSHDSACASA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.28, ALogP 1.45, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIKey: ZPVQIJIWGMKMQN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 498.39, ALogP 5.1, HBA 5, HBD 2, PSA 75.7, QED 0.36
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIKey: WNCDZEGMGADDQW-QCDXTXTGSA-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 454.28, ALogP 3.64, HBA 7, HBD 1, PSA 92.62, QED 0.71
Compound (SMILES): Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(N)[se]3)[se]2)c2ccccc21
InChIKey: KHBFOXPPERCDLP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.41
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1-c1ccc(C(=O)NO)cc1
InChIKey: WAUXFDGLHKHBFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 323.4, ALogP 3.12, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): N#CC1(c2cc(NS(=O)(=O)c3cc(Br)ccc3O)c(O)c(C(=O)O)c2)CCC1
InChIKey: BLJKTQGNFJGAOA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 467.3, ALogP 3.3, HBA 6, HBD 4, PSA 147.72, QED 0.49
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIKey: FJWOJCWFIRKDRZ-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.04, QED 0.68
Compound (SMILES): CC(C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: JMPYOUIHJVSXNC-DLOKVMSCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 444.7, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): Brc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
InChIKey: YXJBGPKCNKZENH-VCHYOVAHSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.26, ALogP 5.02, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZEEGVTKARNWBCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIKey: QTCFKQLUDHRFHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NCc1ccc(-c2ccc(O)cc2)o1
InChIKey: WYCCDNAEQOSMTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 346.43, ALogP 4.85, HBA 3, HBD 3, PSA 61.19, QED 0.47
Compound (SMILES): CCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIKey: HFKADOYLMDGNMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 375.53, ALogP 4.95, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COc1cc(-c2ncc(C)[nH]2)cc(OC)c1O
InChIKey: HQPQNQPNXAPQMU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 234.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.37, QED 0.85
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LBVIRTXIFLGESB-HRNNMHKYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 756.15, ALogP 4.5, HBA 8, HBD 4, PSA 166.49, QED 0.13