lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: KEQLVIFRZVZQOA-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIKey: VAFNDKJYVBINSP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 533.57, ALogP 4.18, HBA 8, HBD 5, PSA 133.06, QED 0.21
Compound (SMILES): NC(=O)c1ccccc1-c1ccnc2[nH]ccc12
InChIKey: NBQQKGPZHWEDJM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S([O-])(O)O)cc(S([O-])(O)O)c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PMCYTPLMAIBYDL-GPTZEZBUSA-J
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 908.92, ALogP 8.74, HBA 20, HBD 12, PSA 390.52, QED 0.03
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIKey: LSJPCGONGCTFFW-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 332.82, ALogP 2.75, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(C)(CN1CCOCC1)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: OORANHYPSLCFDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.45, ALogP 2.61, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c(C(C)C)c1
InChIKey: ATUPAIHVKSFHPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 550.73, ALogP 5.48, HBA 7, HBD 0, PSA 88.65, QED 0.28
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cncc2c1cnn2-c1ccc(F)cc1
InChIKey: IEMCBWLBZBJJHV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.36, ALogP 4.51, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)C2CCOc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: JQSMTPQQHFUSKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1C(F)(F)F
InChIKey: FETCVSJJVDMFQJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.35, ALogP 4.93, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)COc3cc(Cl)cc(Cl)c3)C2)cc1
InChIKey: CZHIABVAISLOEX-GPXNEJASSA-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 = 55.35 nM (pChEMBL 7.260000228881836)
Descriptors: MW 653.5, ALogP 4.24, HBA 7, HBD 1, PSA 119.08, QED 0.39
Compound (SMILES): CCC(OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1
InChIKey: WSCPDRVLOQMVLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 617.66, ALogP 6.92, HBA 9, HBD 2, PSA 149.66, QED 0.17
Compound (SMILES): CC(=O)N1CC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: DSMWVAJEDQCPPQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.56, ALogP 3.89, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): CCCC(=O)NCC(C)(C)c1ccc(F)c(OC)c1
InChIKey: RVAUUPDWZFYHIT-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 0.02291 nM (pChEMBL 10.640000343322754)
Descriptors: MW 267.34, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)nc1O
InChIKey: JODNXYVYEVCMNI-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.75, ALogP 3.4, HBA 4, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): Cc1cc(-c2c(NC(=O)CC3CCCC3)nn3cccnc23)ccc1F
InChIKey: RUPJZKQOQVBAPG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 352.41, ALogP 4.36, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)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(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: XQSXOCXENODICX-AMMXHFEXSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1833.05
Compound (SMILES): Cc1cc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cnc1C#N
InChIKey: YSWOTFYQFSBFNX-GDBMZVCRSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.4, ALogP 2.33, HBA 6, HBD 3, PSA 117.93, QED 0.69
Compound (SMILES): CC12CC3CC1(C)CC3(NC(=O)Nc1ccc(F)c(F)c1F)C2
InChIKey: SFMVLURMHDIRFS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 324.35, ALogP 4.19, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NCc1ncccc1F)c1csc([C@@H]2[C@@H]3CN(CCc4nc5ccccc5[nH]4)C[C@@H]32)n1
InChIKey: PZJGAWXRZSBLKQ-YEZVWNJWSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.55, ALogP 3.37, HBA 6, HBD 2, PSA 86.8, QED 0.44
Compound (SMILES): CC(C)CNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: MQTKYTBHJSQWTR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 269.27, ALogP 3.72, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)c3cccc(Cl)c3)C2)n1
InChIKey: BBLONYQGHILASQ-OMCISZLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.82, ALogP 3.87, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): NC(=O)c1c(F)ccc2[nH]c(C3CCNCC3)nc12
InChIKey: BHKPJWGYGCENGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 262.29, ALogP 1.27, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): COc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: ITBKCZHBYWJDII-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.42, ALogP 1, HBA 7, HBD 4, PSA 130.4, QED 0.4
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc1)C2=O
InChIKey: RURXXKAQYWCADT-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 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 563.54
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)nc1
InChIKey: GMSCQYTUKFXFDK-HZPDHXFCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 7202 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.5, ALogP 2.09, HBA 7, HBD 2, PSA 103.35, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)c2cccnc12
InChIKey: WAXIWTSDZINAJK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 3, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: NZNZRCNFBVHISL-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 297.29, ALogP 3.44, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(Cc3ccccc3)n2)cc1
InChIKey: MHJKZWKWGBUIAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.56, ALogP 4.82, HBA 6, HBD 0, PSA 69.9, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: MXGDUSYBPVOAJF-MRXNPFEDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.39, ALogP 3.62, HBA 4, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(=O)NC)nn2)[C@H]1NC(C)=O
InChIKey: UZVVRJWTGBMEFU-YQVWRLOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 436.51, ALogP -0.02, HBA 8, HBD 4, PSA 147.47, QED 0.38
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIKey: YKAWLNCHRFKROH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.41, ALogP 3.7, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)N2CCOCC2)C(=O)O)cc1
InChIKey: RLIHURABRAIRSV-BVBGJJFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 1.22, HBA 4, HBD 2, PSA 95.94, QED 0.71
Compound (SMILES): COc1ccc(C)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: HFCBVQYBMOWFTL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.51, ALogP 5.45, HBA 5, HBD 1, PSA 74.59, QED 0.51
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NC(CCCNC(=N)CCl)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HOTIMNQDTQKVSO-YWCYBNEGSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant full-length N-terminal His6-tagged PRMT1 (unknown origin) using AcH4-21 peptide substrate preincubated for 10 mins followed by substrate/14C-methyl-SAM addition and measured after 15 mins by phosphorimaging analysis based radioisotopic assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1686.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](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(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: IVNOIMDVHFGGMO-GKRZNKTRSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2659.13
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CC2CCCCC2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: WYZKOZPONGSWQB-BEIAZIKSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition and measured for every 30 sec for 30 mins by spectrophotometry
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 973.14, ALogP 1.11, HBA 12, HBD 8, PSA 295.97, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: OMUUKTZYJAODBR-PEVFQXJYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 3215.59
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: ZJRBBCPVLLPWIQ-FLPYBPNLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.02, ALogP 3.82, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLXBRGHIMATFKV-ABXCMAEBSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC2)c1
InChIKey: XDUZMCZHXHFPEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.49, ALogP 3.02, HBA 5, HBD 1, PSA 67.03, QED 0.65
Compound (SMILES): N#CN1CCC(CC(=O)Nc2nc3ccc(Cl)cc3s2)C1
InChIKey: WJVZAJWHDFNQMK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.81, ALogP 3.08, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): Fc1cc(F)cc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)c1
InChIKey: WUCBFEGJRVJMSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.3, ALogP 3.38, HBA 8, HBD 0, PSA 96.3, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccncn3)cnc2c1
InChIKey: MIOXYZAUPGDXMH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 1.96, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCC3)CC2)c2ccccc2)CC1
InChIKey: JGUJEGZCDHNZFD-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 400.61, ALogP 2.55, HBA 5, HBD 0, PSA 22.19, QED 0.67
Compound (SMILES): C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: GMGAMGXAXJWAQR-SFHVURJKSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.4, ALogP 1.26, HBA 5, HBD 2, PSA 126.64, QED 0.55
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1cncnc1
InChIKey: QDFZHAZPUKFRPD-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 1.93, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): C[C@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)cc1
InChIKey: JRUXUDTVKCKVFG-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.85, ALogP 2.45, HBA 5, HBD 2, PSA 98.65, QED 0.63
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DAENOLUGFUWJQG-ZAKKQHHBSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Biological Assay: The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the binding of a complex of E and ER to ERE (estrogen responsive element), and subsequently blocking the expression of downstream luciferase protein.
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 443.47, ALogP 5.02, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OCCF.Cl
InChIKey: PJRDFGUIRUDLOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 844.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.63, ALogP 5.58, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](OC)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1
InChIKey: CVUFZTIWXNNXMH-MYXXBEFQSA-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 484.72, ALogP 6.27, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](O)CO)cc1
InChIKey: PRPRGSSTKWEYGS-WBKISLEQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.283 nM (pChEMBL 9.550000190734863)
Descriptors: MW 592.71, ALogP 1.82, HBA 9, HBD 4, PSA 154.86, QED 0.27
Compound (SMILES): CC(C)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DWIQMUBNZXFUDC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 residues) (unknown origin) homodimer expressed in Escherichia coli BE3 cells assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate after 60 mins by Diaphorase/Resazurin dye based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.36, ALogP 4.93, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): Brc1ccc(Cn2c(CC3CCCCC3)nc3ccccc32)cc1
InChIKey: HITNGQILWXDPCU-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.33, ALogP 5.97, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): N=C(N)Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: YMGSNADWJKWFEJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: QBCKKMKQVCOUPK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.64, ALogP 4.48, HBA 6, HBD 1, PSA 71.86, QED 0.42
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(=O)[nH]ccc23)CC1
InChIKey: WNTFLRFKOYJRBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 expressed in CHO cells assessed as increase in calcium uptake incubated for 5 mins in presence of 45Ca2+ and capsaicin by liquid scintillation counter
Measurement: EC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.65, ALogP 6.01, HBA 4, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1
InChIKey: IBOQCSHSHNNTKP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.29, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: YHEZJDRNSJAKFT-WIQGMPOSSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 626.79, ALogP 4.58, HBA 9, HBD 4, PSA 149.43, QED 0.13
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: FHHLLOYGUMAOOP-IBGZPJMESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 459.9, ALogP 5.48, HBA 5, HBD 3, PSA 95.34, QED 0.33
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N\c4ccccc4F)c3F)cc12
InChIKey: BEWOSIHVWOCZFZ-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 426.36, ALogP 5.05, HBA 6, HBD 2, PSA 104.62, QED 0.44
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2
InChIKey: FZQYCOUBRJEYBC-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 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 416.47, ALogP 2.28, HBA 5, HBD 2, PSA 72.46, QED 0.8
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ncccc3o2)c1
InChIKey: VWRJJXIUMYBMOJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 345.38, ALogP 2.97, HBA 7, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccncc5)cc4)CC3)cc2)O1
InChIKey: RXGZJXFXMGQUDJ-CYTLCNBWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): C#CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: VFPDOKBQTALFLN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 349.31, ALogP 2.71, HBA 4, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(NC(=O)CN2CCOCC2)cc1
InChIKey: RMCVLSCIPMESKZ-OAHLLOKOSA-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 = 3572 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.43, ALogP 1.94, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COC1(c2ccccc2)CN(C(=O)N[C@@H]2CCN(C#N)C2)C1
InChIKey: CBUQPKTTXQIPEI-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.36, ALogP 1.11, HBA 4, HBD 1, PSA 68.6, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(N)=O
InChIKey: OBZMTHUEMXMTRO-OPAASEAVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 3692.23
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1O[C@H]1CCOC1
InChIKey: IBCJEKPNJZBJNU-CJNGLKHVSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.5, ALogP 5.2, HBA 7, HBD 2, PSA 91.52, QED 0.47
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIKey: IKBOAPCYYHRBSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP production by alphascreen assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 390.42, ALogP 3.75, HBA 8, HBD 1, PSA 125.93, QED 0.52
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1
InChIKey: OJBZASRUEBIKKA-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.42, ALogP 3.49, HBA 5, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(-c3ccccc3)sc21
InChIKey: DIZRGFWLGFNRPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.53, ALogP 4.09, HBA 6, HBD 0, PSA 53.23, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: QNIWGXBYUSDTRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 316.38, ALogP 4.22, HBA 4, HBD 0, PSA 56.51, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BKLJDIJJOOQUFG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCS(C)(=O)=O)[C@H](C)C3)cnc12
InChIKey: VCRZOGCWZIHNKN-GOSIJUEPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 579.6, ALogP 5.16, HBA 8, HBD 0, PSA 84.22, QED 0.38
Compound (SMILES): O=S(=O)([O-])c1cc(Oc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: KGUQKPVRLJDIGQ-UHFFFAOYSA-J
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 90 mins in presence of Triton-X100 by pNPP phosphatase assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.47, ALogP -0.12, HBA 11, HBD 6, PSA 267.17, QED 0.27
Compound (SMILES): C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(/C=C/C(=O)NO)cn2C
InChIKey: HGLGWAOKLCBLGB-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.45, ALogP 3.78, HBA 6, HBD 2, PSA 81.95, QED 0.35
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIKey: FDLUTBHAHWHKHA-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 420.38, ALogP 3.08, HBA 7, HBD 1, PSA 90.1, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccncc1
InChIKey: TYEVXKLWGPHKHD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1
InChIKey: NDGINAZHIFIWPZ-KJWBCHNUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 530.06, ALogP 7.04, HBA 4, HBD 1, PSA 59, QED 0.25
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: WIHHVTLAHJADRG-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.27, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIKey: ZJHRLUFVIWEFEM-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.47, ALogP 4.34, HBA 3, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUBHHKRMIJNNFB-LAUBAEHRSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.54, ALogP 3.42, HBA 3, HBD 3, PSA 77.23, QED 0.56
Compound (SMILES): CN(Cc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(C(=O)O)c1
InChIKey: MOCMFDPYPKDKHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.4, ALogP 4.74, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: SLCNIAWQMQCAFR-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cc(F)cc(F)c1
InChIKey: FCAPERMOYXRXGX-LPHOPBHVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.49, ALogP 4.77, HBA 7, HBD 2, PSA 123.78, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)c1ccccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: DLMOSLOJIQQXOA-ZQHSETAFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 630.7, ALogP 10.26, HBA 5, HBD 0, PSA 76.15, QED 0.12
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIKey: ZPCDDQMEBRVGLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.43, ALogP 4.05, HBA 5, HBD 1, PSA 63.31, QED 0.78