lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: CNEAZWBYXISKKK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.56, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: AFOVOYRODSYDMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 323.32, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: VUVJUQNDSAIPOG-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 10.14 +/- 2.820 uM)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.58, ALogP 3.49, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): COc1ccc(CC2(CCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
InChIKey: ZJVORNZEDYXDGJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human active MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.43, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(-c3ccccc3)cc2)O1.[I-]
InChIKey: MUQJZAPXKBFEGH-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
InChIKey: XCFMNCOBLCFTKZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.58, ALogP 6.6, HBA 4, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: HQAHZUWVVKNTRB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using AMC-K(TFA)GL as substrate by fluorescence based assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 535.65, ALogP 4.11, HBA 6, HBD 5, PSA 145.32, QED 0.13
Compound (SMILES): CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SHHNQVOPQPBWRC-LVZFUZTISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1379.4 nM (pChEMBL 5.860000133514404)
Descriptors: MW 438.37, ALogP 3.88, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VQPWTWAHHMNJBR-XLQCLRHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 666.61, ALogP 7.26, HBA 4, HBD 5, PSA 129.33, QED 0.07
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: SXICYQPEXXYOMZ-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to RORbeta (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 691.53, ALogP 5.24, HBA 9, HBD 2, PSA 130.31, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)no1
InChIKey: PGDLAIFDDVHUEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 499.55, ALogP 4.43, HBA 9, HBD 2, PSA 127.08, QED 0.2
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CRVXLQKAPLCTCE-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): CNC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: FPNFBPWMDHIOEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: ZTLZATIRMPQDDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIKey: IPMKACLQKVBVRU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: YMPJBKLLEMBQMA-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.49, ALogP 5.14, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CCn1c(-c2ccc(C#N)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JRBLMJFHEDGSCP-DYTRJAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1820.6 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.49, ALogP 2.99, HBA 6, HBD 1, PSA 101.24, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccccc2)cc1
InChIKey: ZFWJZSVWDAXDPZ-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.3, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: YCTWVOJHPYUVON-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.25, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CCN(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)NO)cc1
InChIKey: BNRIUARBTBAOTK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2C3CCC2CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: ULGQKJZFNOWUAH-HIFPTAJRSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 643.54, ALogP 4.61, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC
InChIKey: JUUJZKITOSRZND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.52, ALogP 3.86, HBA 7, HBD 1, PSA 65.08, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)C(O)CCc1ccc(Cl)cc1
InChIKey: AWQGJEVAGAQGEL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.82, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: TUYZTCVXZJVQSJ-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human microsomal CYP3A4 expressed in baculovirus infected insect cells using luciferin-IPA as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 3.3, HBA 6, HBD 3, PSA 108.23, QED 0.76
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NKKWRWVCPQIRKR-GVDBMIGSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TYUDOPVEMCACJG-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 967.15, ALogP -2.87, HBA 12, HBD 18, PSA 443.85, QED 0.02
Compound (SMILES): CCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIKey: UDJGURMROHPTIB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WICPQPFMJZZNCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.67, ALogP 2.02, HBA 11, HBD 4, PSA 182.36, QED 0.24
Compound (SMILES): CCN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: NRRPTUSBUXMISU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.85, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: ZBRBBDJXHBEGHX-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of ARTD2 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP 3.94, HBA 7, HBD 1, PSA 94.82, QED 0.45
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCl)c(=O)c2cc1F
InChIKey: WTSYRNAZXPASJF-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM H996A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by isothermal calorimetric titration assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.07, ALogP 6.21, HBA 5, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ASQAOBCEFQHITK-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VOLPYGCWCBVKEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.62, ALogP 2.52, HBA 6, HBD 2, PSA 134.15, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: SHWNWKZTLWXAOG-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.33, ALogP 1.59, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(C)CC2)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: APKQXDMBJZPYQM-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 560.7, ALogP 4.96, HBA 8, HBD 2, PSA 121.8, QED 0.3
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: FIYKGARMISXQRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.5, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: YETAWRPZGSRKAX-BQYQJAHWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.85, ALogP 6.04, HBA 3, HBD 2, PSA 78.61, QED 0.24
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ncc(C)cn4)cc3)n2)cc1
InChIKey: BPXSDCWXGIANCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 522.61, ALogP 4.1, HBA 10, HBD 2, PSA 136.06, QED 0.18
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1
InChIKey: MVDJTCFLEZIJEJ-QVIHXGFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: VIHMOJVYFRPWEY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIKey: VGRNFHJXEIFRTK-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIKey: XBZQYPKZYYYZFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-B Enzyme: Sigma, Cat No. M7441.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): CC1=C(C#N)C(c2ccc3c(c2)c(NC(=O)c2ccccc2C)nn3C)C(C#N)=C(C)N1
InChIKey: YJJMPAOJOSVSDB-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Cellular mechanistic pACC assay using IMR-32 neuroblastoma cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.49, ALogP 4.42, HBA 6, HBD 2, PSA 106.53, QED 0.65
Compound (SMILES): O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1
InChIKey: RNQODBQYMXYMCT-SJORKVTESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 514.53, ALogP 3.27, HBA 7, HBD 0, PSA 105.84, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
InChIKey: LOEBSRSQBHSNFT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.82, ALogP 5.38, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CC1CN2CCNCc3cccc1c32
InChIKey: ZTIQJDFNBLWERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.27, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: BLLDUBJDTNVBCR-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6093 nM (pChEMBL 5.210000038146973)
Descriptors: MW 599.7, ALogP 6.38, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIKey: ZWAGEDFCAJXKDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)c1
InChIKey: HPNRVPHONJCSQC-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): CC1CN2CCNCc3cc(Cl)c(Cl)c1c32
InChIKey: HRVADJILYKWTOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.16, ALogP 3.02, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZHWIHGQSWVBWRH-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KIAHYBIZSGNTBR-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 641.52, ALogP 6.39, HBA 8, HBD 2, PSA 135.28, QED 0.26
Compound (SMILES): Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccco3)nc12
InChIKey: BSULCWRRWVTVRE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human A2B receptor expressed in CHO cells assessed as reduction in cAMP level
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.49, ALogP 2.23, HBA 9, HBD 3, PSA 150.02, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1CC(C)C
InChIKey: XSBQPPFACQVDKB-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.73, ALogP 5.74, HBA 6, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)[nH]c2c1
InChIKey: BCWAEMAJIICXQI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using fluorogenic-McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate
Measurement: IC50 = 36390 nM (pChEMBL 4.440000057220459)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-PTJHPHGDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)c(N(C)C)cc1O
InChIKey: LFCKZQCWXJBSRF-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: FTPVMITWJIXRGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 2.16, HBA 10, HBD 1, PSA 125.53, QED 0.52
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(Cl)c(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VTXWGDGFGQTEFE-ZMSDIMECSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3217.2 nM (pChEMBL 5.489999771118164)
Descriptors: MW 540.94, ALogP -0.38, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1c(C)cccc1OC
InChIKey: JHQRYPJEIHSZCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 288.35, ALogP 2.6, HBA 5, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-GVDBMIGSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4795.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MFFLSLHWVKDGIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.44, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](OC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: BIIGDQLBRHHTPY-NHCYSSNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 351.35, ALogP 2.78, HBA 4, HBD 2, PSA 87.84, QED 0.83
Compound (SMILES): Cc1cc(C)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BEZRNHWRVKFZJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1
InChIKey: DHDVNZCBVBNUML-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OC)C[C@H]1c1ccc(C(=O)O)cc1
InChIKey: MNWOIQKVANULGE-RXVVDRJESA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 μM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.79, QED 0.63
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1
InChIKey: GNKSSXOYTYJLKA-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: LARCZEQUTRFGKA-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at resting state expressed in HEK293 cells at -120 mV holding potential by 10 Hz single pulse protocol based manual patch clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ULJOCIJDOAGASK-IXPCYXQGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 998.16, ALogP -2.37, HBA 12, HBD 19, PSA 456.56, QED 0.02
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1
InChIKey: OAXXZZBGZDNSGE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.47, ALogP 3.32, HBA 7, HBD 0, PSA 70.93, QED 0.52
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CCCC4)CC3)c12
InChIKey: NCLWUEGWKKBNEJ-MQMHXKEQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.44, ALogP 2.89, HBA 3, HBD 3, PSA 90.64, QED 0.8
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1
InChIKey: USEKMKHQLVIDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 3, PSA 84.06, QED 0.69
Compound (SMILES): CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: NPRYKZQCTXZUKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.59, ALogP 4.33, HBA 8, HBD 2, PSA 94.06, QED 0.55
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LPATWVFSBNDSHR-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as reduction in AKT phosphorylation at residue S473 treated with mouse C5a component and measured after 3 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.01, ALogP 3.44, HBA 8, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(C#N)c(C3CCCCC3)c12
InChIKey: HKZRDUUGMWCFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.31, ALogP 2.48, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: XZQBGMUKLLYUDN-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CC4)CC3)c12
InChIKey: NHAKKWRQOVNJQT-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12
InChIKey: RBXPIXMLWSPGAV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.34, ALogP 1.9, HBA 6, HBD 0, PSA 79.54, QED 0.6
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2F)cc(OC)c1OC
InChIKey: NYYYLFUSXWJOML-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.49, ALogP 3.99, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JNDGZJLJIXVGLF-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 570.73, ALogP 6.81, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): Cc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: MHDRQXQQWMEREP-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 < 0.169 nM (pChEMBL 9.772000312805176)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22