lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HIHSCXZQCPFJRD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.43, ALogP 1.89, HBA 8, HBD 1, PSA 104.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: KZFHHLGLHNFERJ-JTHBVZDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.04, ALogP 2.68, HBA 5, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): CNC(=O)c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: UEASTXHAYQBYDW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.36, ALogP 1.99, HBA 4, HBD 2, PSA 94.31, QED 0.88
Compound (SMILES): Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCc2ccccc2C1
InChIKey: XUVOTTCDZUGTRL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.48, ALogP 2.99, HBA 6, HBD 1, PSA 83.88, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GCFISQXKGNRVDE-ROFVBHAZSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4805.3
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccccc1
InChIKey: OFJQBVKWCBDTBQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O
InChIKey: VIPZHMAYLVPYDZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.29, ALogP 1.8, HBA 6, HBD 2, PSA 122.11, QED 0.62
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIKey: FPWIRYVKZNCSQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.88, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C(CCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: GPYUMRKOXLEEOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 369.85, ALogP 4.1, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc(C(C)(C)C)c1O
InChIKey: GNROHNFPJCPGCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 621.74, ALogP 5.19, HBA 9, HBD 4, PSA 156.64, QED 0.19
Compound (SMILES): O=C(NCc1ncccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: KHFWFPNHQURMTB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): C[C@](O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QGXGRPOEFUFKOW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.36, ALogP 3.83, HBA 6, HBD 2, PSA 121.19, QED 0.47
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(CO)ccc12
InChIKey: NZTRPFRDOXKWFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.53, ALogP 1.75, HBA 7, HBD 4, PSA 103.51, QED 0.49
Compound (SMILES): N#C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@@H](c1ccccc1)C(F)(F)F
InChIKey: YWDVJUYPASCVGI-SGNDLWITSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.49, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.49
Compound (SMILES): CC(C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C2CC2)CC1
InChIKey: AOUIJXXSOGWMIF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.49, ALogP 2.33, HBA 6, HBD 1, PSA 107.67, QED 0.84
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2CC(C)C)n1
InChIKey: UDHIMUYNTSNSBW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.48, ALogP 2.66, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccccc4)N3C2=O)cc1OC
InChIKey: NOZNNAVKRHBFLF-LBHNWOQZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.55, ALogP 3.73, HBA 6, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: MFUMJAGTBAKMKI-INIZCTEOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.53, ALogP 3.15, HBA 7, HBD 2, PSA 94.97, QED 0.47
Compound (SMILES): NC/C=C/CO[C@H]1[C@H](O)[C@H](OCc2ccccc2)COC/C=C/c2cccc(O)c2C(=O)OC[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: JFHISKSWYZGVAZ-SUSQNPOLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 655.75, ALogP 3.65, HBA 9, HBD 5, PSA 165.36, QED 0.13
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: RVJJGUUGSXPDQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 450.63, ALogP 4.44, HBA 6, HBD 1, PSA 52.23, QED 0.26
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Protein farnesyltransferase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49356
Assay: Affinity On-target Cellular interaction (Western Blot (inhibition of Ras in NIH 3T3 H-Ras cells)) EUB0000289c FNTB
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: CJTWJAYLKYVKRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.42, ALogP 4.06, HBA 5, HBD 2, PSA 97.64, QED 0.5
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(Cl)(c4ccccc43)C2C1=O
InChIKey: ANCDLQKPVSSDHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.2, HBA 2, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C2CC2)nn1C1CCCCC1
InChIKey: WIHUNEBYQDWYLW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.48, ALogP 3.56, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: HQCHCFNAUMAMOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.41, ALogP 4.2, HBA 5, HBD 2, PSA 97.64, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)NC3=O)cc(C)c1Cl
InChIKey: UBNJFCRDLRILJW-KRWDZBQOSA-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) by fluorescence polarization assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cnc2n1CCCNC(=O)OC(C)(C)C
InChIKey: SSWKNXZVFJIXTL-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.52, ALogP 2.82, HBA 9, HBD 3, PSA 153.26, QED 0.42
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: RTIWHDRLFVVGFQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.51, ALogP 0.27, HBA 10, HBD 1, PSA 151.7, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: FKMBSEVMCQVMPX-PZJWPPBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479, ALogP 2.15, HBA 5, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)nc1
InChIKey: AHBRFCMWFIUNQF-XUTJKUGGSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.68, ALogP 3.13, HBA 7, HBD 2, PSA 117.43, QED 0.53
Compound (SMILES): Fc1ccc2nc(-n3ccnn3)n(C3CC3)c2c1
InChIKey: WREQQPAOQUFRBG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 9072 nM (pChEMBL 5.039999961853027)
Descriptors: MW 243.25, ALogP 2.09, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): CC(OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: ITRQYUFRZMXDMA-DXSRSINFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.72, ALogP 3.19, HBA 7, HBD 3, PSA 174.89, QED 0.12
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCC3)ccc12
InChIKey: LKWBRFHBJPNBMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.59, ALogP 4.8, HBA 6, HBD 0, PSA 55.15, QED 0.46
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
InChIKey: IKTSOHKYDYDWRP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 542.62, ALogP 5.53, HBA 9, HBD 4, PSA 137.57, QED 0.08
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(F)(F)F)c1
InChIKey: KTBBODWOBFLAOA-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 627.75, ALogP 6.2, HBA 5, HBD 3, PSA 90.9, QED 0.19
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](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: USEVPSVMTBETHD-YZJIJPGJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 3905.64
Compound (SMILES): C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nc(N)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: IRYXPSUOUWFUGU-YMXDCFFPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.64, ALogP 3.75, HBA 8, HBD 2, PSA 116.92, QED 0.52
Compound (SMILES): CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: FBRJOSKSCYKYLF-QJPTWQEYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 2.43, HBA 4, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CJMIWOKCRBBNHY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.42, ALogP 1.87, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: UAFXMLYFRFORFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of human GAL4-fused RORgammaT LBD expressed in human HEK293T cells incubated for 16 to 20 hrs by steady-glo luciferase assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 545.46, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Cn1cnc(-c2nnc3n2CCN(C(=O)c2ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc2)C3)c1
InChIKey: WUSATWKNDGXYRU-JAIQZWGSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.5, ALogP 2.05, HBA 9, HBD 1, PSA 138.23, QED 0.43
Compound (SMILES): COCCN(C)c1ccc2nc(C3(C)CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: FNMIBFMZPJXUSK-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.62, ALogP 5.16, HBA 6, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PYJOZFZUINVNAW-FTMHIQFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1111.26
Compound (SMILES): Cc1nn(-c2ccccc2)nc1COc1cc(N)nc2[nH]nnc12
InChIKey: JBOLAMDGILAMOV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.33, ALogP 1.4, HBA 8, HBD 2, PSA 120.42, QED 0.58
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C[C@@]2(O)CO)cc1
InChIKey: ZMDZJAAMFDJBFF-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium were monitored using a calcium specific fluorescent dye Fluo-4 (MDS Analytical Technologies). BHK/AC9 cells transduced with BacMam virus expressing the human TRPV4 gene at a MOI of 78 were plated in a 384 well poly-D lysine coated plate (15,000 cells/well in 50 μL culture medium containing DMEM/F12 with 15 mM HEPES, 10% FBS, 1% Penicillin-Streptomycin and 1% L-glutamine). Cells were incubated for 24 hours at 37° C. and 5% CO2. Culture medium was then aspirated using a Tecan plate-washer and replaced with 20 μL/well of dye loading buffer: HBSS, 500 μM Brilliant Black (MDS Analytical Technologies), and 2 μM Fluo-4 AM. Dye loaded plates were then incubated in the dark at room temperature for 11.5 hours. 10 μL of test compounds diluted in HBSS (with 1.5 mM Calcium Chloride, 1.5 mM Magnesium Chloride and 10 mM HEPES, pH 7.4)+0.01% Chaps was added to each individual well of the plate, incubated for 10 min at room temperature in the dark and then 10 μL of agonist (N((S)-1-(((R)-1-((2-cyanophenyl)sulfonyl)-3-oxoazepan-4-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide, (Thorneloe et al, Sci. Transl. Med. (2012), 4, 159ra148) (hereinafter: Agonist Compound) was added to have a final concentration equals to the agonist EC80. Calcium signals were measured using FLIPRTETRA (MDS Analytical Technologies) or FLIPR384 (MDS Analytical Technologies) and the inhibition of Agonist Compound-induced calcium signal by the test compound was determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.94, ALogP 0.65, HBA 8, HBD 2, PSA 159.56, QED 0.63
Compound (SMILES): CC(C)(C)C1C(C(=O)c2cc(Cl)ccc2Cl)C(c2ccccc2)N(C(=O)c2ccccc2)C1C(=O)O
InChIKey: KLKBHHWVJKEWSK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured at 18 to 24 hrs in presence of 3-((2R,4S)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-7-methoxychroman-2-yl)benzoic acid by HRP based luminescence assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.44, ALogP 6.81, HBA 3, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: FYBJPPIACCHUAL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.52, ALogP 3.13, HBA 6, HBD 2, PSA 86.8, QED 0.46
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C2CC2)CC1
InChIKey: PYVQHUCGCGRFTP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.43, ALogP 1.71, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(=O)Cc3ccccc3)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: RVATUCUFIHFGSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 4.77, HBA 6, HBD 2, PSA 106.08, QED 0.33
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(C)cc(=O)n23)cc1
InChIKey: VDZKJTZQIBBQIZ-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 324.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 481.49, ALogP 0.61, HBA 10, HBD 2, PSA 163.04, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(C)c1
InChIKey: XLDSWHQAEWXEHF-JOCHJYFZSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 541.7, ALogP 4.05, HBA 7, HBD 0, PSA 77.81, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C#N)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: FMOLUPOSSFZALR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.67, ALogP 6.22, HBA 7, HBD 1, PSA 87.48, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C[Se][Se]C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JRFLLUYYJDAJOM-NBIMRMOJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 3263.34
Compound (SMILES): CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: XHQSCCOKDDGBND-KOMQPUFPSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.57, ALogP 1.85, HBA 6, HBD 2, PSA 104.54, QED 0.69
Compound (SMILES): CCCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: ZFUGTCXOROLCPU-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human trypsin-like activity of 20S constitutive proteasome using Z-VLR-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 3.07, HBA 5, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): Cc1c(N2CCN(Cc3ccon3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: QHROKEFOYNPNBZ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.59, ALogP 3.53, HBA 9, HBD 1, PSA 102.53, QED 0.32
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)o1
InChIKey: IAAKEJBSOKSMGL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GUFKDADBMGEWOW-FYFHZMENSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1618.84
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2ccccc2)n1
InChIKey: SGHGFZFSHPTXEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccccc3)cc21
InChIKey: XOHKHMXVNYJHEX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.47, ALogP 5.41, HBA 4, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): CCN(Cc1cccnc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: NTRDQWAVLNQVTK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.24, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: NDMRDFBXAMTBFK-HTHYHTMMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1669.95
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1
InChIKey: UAGHKMNUINSPPT-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.36, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2
InChIKey: OLDBDPLNTRFOOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 763.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CXMXKOGLTTYFFZ-NYVAKSRESA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1938.31
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCN(Cc1ccc(F)c(F)c1)C2=O
InChIKey: WASHBTYJUCCBAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 449.47, ALogP 3.66, HBA 7, HBD 1, PSA 80.87, QED 0.5
Compound (SMILES): CCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: QETAQJKVCACISO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.47, ALogP 4.46, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: VMSLPQBRZIOWEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 1766 nM (pChEMBL 5.75)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
InChIKey: NIGGKHQHUNJNPM-YBEFSANESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using cholesterol as substrate incubated for 9 hrs by fluorescence based cholesterol oxidase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): Cc1n[nH]cc1-c1nc(NC2(C)CC2)c2ccncc2n1
InChIKey: HQFDCITUHVQXEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.34, ALogP 2.69, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)O)c(C)c1
InChIKey: YPWSUKLQSYIZJD-XYOKQWHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.5, ALogP 5.99, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1cccc(Cl)c1
InChIKey: ONYXYPAXVUWGTM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.89, ALogP 0.47, HBA 9, HBD 4, PSA 172.8, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: MAPYBOUJIWXHDJ-PKIBPUDISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 793.87, ALogP 2.3, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: CYJYFZRECPWHBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.22, ALogP 0.31, HBA 5, HBD 2, PSA 92.16, QED 0.59
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](CO)C4)cc3)sc2n1
InChIKey: VYSSWPBTCCCHHZ-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.56, ALogP 1.93, HBA 7, HBD 4, PSA 103.51, QED 0.48
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C#N)cc23)cc(OC)c1OC
InChIKey: AHESYZXOYPHUOT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 1, PSA 76.4, QED 0.76
Compound (SMILES): CN(CCCN1CCN(c2nccc3ccccc23)CC1)c1cc(=O)oc2ccccc12
InChIKey: ZLGQQPDCDMXOMS-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 3.99, HBA 6, HBD 0, PSA 52.82, QED 0.43
Compound (SMILES): Cc1c(-c2cnc3ccccc3c2)ccc2c1CCNC2=O
InChIKey: XZSLEAXPZQWQSC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 3.5, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(-n2c(CO[C@H]3CCOC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: PQVZXGGQYNPGOA-RGUAHJAXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.95, ALogP 3.55, HBA 8, HBD 0, PSA 74.53, QED 0.51
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-OPHFCASCSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters, GPCRs, ion chanels)) EUB0000728a MMP10
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccncc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: YZFXVGADGLZCIJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.45, ALogP 1.95, HBA 9, HBD 3, PSA 118.24, QED 0.44