lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)n1
InChIKey: UZXJMJDGLPYFNB-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)cc1C
InChIKey: FDWXBEDGFPJAHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.45, ALogP 3.12, HBA 7, HBD 3, PSA 130.51, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SRGFSIFPQIEAHY-VPLANADCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1143.14
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: JSXIWUDODLMCGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: HNRWDZSSLWFYRN-DUYHBEBVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.77, ALogP 5.69, HBA 9, HBD 3, PSA 100.16, QED 0.25
Compound (SMILES): COC(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
InChIKey: WUZGFXKMODQFLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.39, ALogP 3.55, HBA 6, HBD 1, PSA 89.89, QED 0.56
Compound (SMILES): N#Cc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: XWQDRJQPJZXOFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.41, ALogP 1.51, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@H](NC(=O)[C@H]3C[C@H](O)C3)CC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: XKGVIGQUWRKHLV-BGJWJPPZSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 489.62, ALogP 3.7, HBA 7, HBD 5, PSA 119.4, QED 0.33
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PGZDJKWFBFEZJW-GWVMQBBPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1852.27
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12)C1CCCCC1
InChIKey: YIBBSHOOUHCPPP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 336.4, ALogP 3.85, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZRCSDDHAGXRMLM-XKWAVOGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 930.08, ALogP 0.86, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c(C)c1
InChIKey: IRHRGOXWUAKECK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.48, ALogP 4, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ZXNFPIWEJMJACD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 328.39, ALogP 2.79, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cl.Nc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: ZUORUIXOPUINDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)c1
InChIKey: QUYNDAZWFVUGKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 4.12, HBA 5, HBD 1, PSA 80.66, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C(C)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: HIULSNURCWQFIL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 330.38, ALogP 3.71, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCC(=O)N/N=C/c2ccc(O)cc2O)n(C)c1=O
InChIKey: FDZYRQDMSBPDEW-JFLMPSFJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.54, ALogP 1.39, HBA 11, HBD 4, PSA 155.77, QED 0.2
Compound (SMILES): Fc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: RDKPGCQYAQTIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc12
InChIKey: XGLAIMCDIMBGPK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.49, ALogP 3.36, HBA 6, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: PVIDBKAKJIVPQR-LSDHQDQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 304.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 635.85, ALogP 8, HBA 7, HBD 2, PSA 98.26, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: DGPYKJFIFWCBIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.41, ALogP 3.94, HBA 2, HBD 4, PSA 68.95, QED 0.55
Compound (SMILES): COc1cc(CN2CCN(c3cccc(Cl)c3Cl)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YAFJZCQBUVATFW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 565.48, ALogP 5.42, HBA 6, HBD 1, PSA 58.28, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIKey: LAOIFHGXIHOJNM-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.39, ALogP 3.19, HBA 6, HBD 3, PSA 103.37, QED 0.57
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccccc1-2
InChIKey: IYFBWGHWDOGHMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: PTIZZSUBFQUCEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 455.51, ALogP 4.58, HBA 4, HBD 3, PSA 96.53, QED 0.47
Compound (SMILES): O=C(CSc1ncn[nH]1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: GTLFHXXZFUYFTQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of APE1 in human HeLa cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.39, ALogP 2.31, HBA 6, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CNC(=O)CN(C)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: QKTAPLSCSGIUDI-BJLQDIEVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.54, ALogP -1, HBA 8, HBD 4, PSA 179.81, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
InChIKey: YYTRYFVBTGDGMR-BQFCYCMXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.55, ALogP 0.96, HBA 7, HBD 3, PSA 143.14, QED 0.41
Compound (SMILES): CCC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: PETPCQASEILJPU-XQEHZVQKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3116.67
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3OC(F)(F)F)ccc12
InChIKey: MKARTBPBZCMDON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.89, ALogP 5.02, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): COCc1ccc(CNC(=O)c2sc(Br)c3c2CCC(C)(C)C3)cc1
InChIKey: LAYLVIDKHAQDFA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.39, ALogP 5.1, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: GGAMPJOZFRKVQR-CIWGKMQQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase1 expressed in Escherichia coli using AC-WEHD-AMC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.95, ALogP 0.81, HBA 7, HBD 4, PSA 151.06, QED 0.36
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1
InChIKey: RNHNQORGLGCJLQ-XMMPIXPASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 435.49, ALogP 4.65, HBA 6, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): CC[C@H](CC(=O)O)c1cc(OCc2ccc(-c3cc(OC)ccc3F)c(C3CCCC3(C)C)c2)ccc1F
InChIKey: VXABCPYVVLIIGI-IHKRANBOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.63, ALogP 8.48, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
InChIKey: XHCRFTMDFBOFDU-IFMALSPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 2.54, HBA 8, HBD 1, PSA 110.7, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIKey: HOIVEVTUZZPZIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 507.53, ALogP 1.59, HBA 12, HBD 1, PSA 124.88, QED 0.36
Compound (SMILES): C[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C=O
InChIKey: HDWZYYBGRVSDHC-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.48, ALogP 3.36, HBA 5, HBD 0, PSA 87.9, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GZBKWLGZKVUVHB-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 415.54, ALogP 4.84, HBA 4, HBD 3, PSA 74.25, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cncc(-c3cccnc3)c2)c1
InChIKey: AOCNQRNPQJCMDX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.42, ALogP 2.96, HBA 6, HBD 1, PSA 90.41, QED 0.72
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1)C(=O)O
InChIKey: RPBBYNCCUZQDHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 56710 nM (pChEMBL 4.25)
Descriptors: MW 402.4, ALogP 4.42, HBA 5, HBD 1, PSA 93.81, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HBXKLFAMHCWCAF-ARWJZCBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1661.04
Compound (SMILES): Cc1nnc(C(=O)N[C@@H]([C@H](C)O)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cc(F)cc(F)c2)o1
InChIKey: WFWFNBNFXTVQNJ-SICHLOQXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.5, ALogP 4.43, HBA 8, HBD 2, PSA 115.3, QED 0.3
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
InChIKey: SVULJAPKAMXBBJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 in human NCI-H358 cells expressing KRAS G12C mutant assessed as dissociation constant
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 466.99, ALogP 4.91, HBA 5, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cn1
InChIKey: SPQJJEDRHLANSN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.39, ALogP 4, HBA 7, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C[C@@H](O)CO)CC2)cc1
InChIKey: ABWOWIYOHHZBRY-QQHIZMLBSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins in presence of 40% rat plasma by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.63, ALogP 2.48, HBA 7, HBD 2, PSA 77.13, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: AVOIFZYIRUELSS-HMQSQPBCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3480.96
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1
InChIKey: LMWGOUIFNVGZAI-XMHGGMMESA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 47930 nM (pChEMBL 4.320000171661377)
Descriptors: MW 368.46, ALogP 5.94, HBA 4, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(C(F)(F)F)c4)C3)ccc2n1
InChIKey: DNSYGEFBGYIWPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.4, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: ZNZXPKBNYXGWIQ-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 607.8, ALogP 7.22, HBA 7, HBD 2, PSA 98.26, QED 0.12
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: SGRUENDUBYUMQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 632.81, ALogP 7.29, HBA 7, HBD 2, PSA 94.48, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccccc4Cl)ccc23)cc1
InChIKey: QOTUREKMNUOJSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.83, ALogP 4.25, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@@H](OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-DFCKQENNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc(CN)cc2)cc2c1OCC2)C(=O)O
InChIKey: SEXUXSMBJLNXIR-FQEVSTJZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 586.7, ALogP 2.06, HBA 8, HBD 7, PSA 209.72, QED 0.09
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)n3)ccc2C1
InChIKey: HEOCPLVCOJYHRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.57, ALogP 5.71, HBA 7, HBD 1, PSA 71.76, QED 0.39
Compound (SMILES): O=C(NCB(O)O)S(=O)(=O)c1ccnc(-c2nnn[nH]2)c1
InChIKey: ALJNKILBJVRYAA-UHFFFAOYSA-N
Target: Beta-lactamase 1 (SINGLE PROTEIN), Bacillus cereus
UniProt: P00809
Assay: Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.08
Compound (SMILES): COC(=O)CCC(=O)O[C@@H]1Cc2cc3ccoc3cc2[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]12
InChIKey: NGHCPVQRPAJTPA-YGKWIVMXSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.51, ALogP 4.09, HBA 7, HBD 0, PSA 92.04, QED 0.51
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(C#N)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: KNXZMRHGVMDLIW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.47, ALogP 3.23, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(C)=O)n2)cc1
InChIKey: YADFKYJSFNMWCJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccsc1
InChIKey: KCFGMUPMJUNNCN-AATRIKPKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.18, ALogP 7.33, HBA 3, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCN3S(C)(=O)=O
InChIKey: PSSRELQGQJGDKD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.45, ALogP 3.31, HBA 4, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): CCOC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: NMRAZUGLRYTABK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 3.86, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): Nc1cccc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)c1
InChIKey: LRFGYXYGVLDAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.34, ALogP 3.35, HBA 5, HBD 3, PSA 92.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: XRUWQNIJUFHROE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in presence of NADPH by colorimetric microplate assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.3, ALogP 4.62, HBA 2, HBD 0, PSA 22.37, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1C(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: NGIVYGFDOCFIIF-STXQHDJLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 564.56, ALogP 6.46, HBA 4, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIKey: HMFFGYQURGZOPP-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.42, ALogP 2.7, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: SKNXOZMELLESMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 609.17, ALogP 7.15, HBA 6, HBD 2, PSA 85.25, QED 0.16
Compound (SMILES): O=C(Cn1cc(F)c2ncc(-c3cccc(Cl)c3)cc21)N1CC(F)C1
InChIKey: SFBLMCASPNSIRO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.78, ALogP 3.68, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: HQKUBQPEPHLGAZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.4, ALogP 3.7, HBA 5, HBD 4, PSA 124.18, QED 0.38
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FSXIBBYWVGWQJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.53, ALogP 0.53, HBA 8, HBD 0, PSA 85.37, QED 0.69
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccc2ccccc2c1
InChIKey: WBSLIKPRUCONCT-FRKPEAEDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.4, ALogP 3.89, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: VWEOXSRZIMDWEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.59, ALogP 4.23, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: PTVWVCRKRNXQCM-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542, ALogP 4.6, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: BRFIYWZYWCKGBC-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MV411 cells assessed as reduction in MYC mRNA expression
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.69
Compound (SMILES): O=C(CCCCCc1cccc(Cl)c1)N1CCOC1=O
InChIKey: XNQIFNVZSXXYRQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.77, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1OC
InChIKey: YAHULMMYPWZTOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 1.58, HBA 9, HBD 1, PSA 106.7, QED 0.67
Compound (SMILES): O=C(O)CCc1nc2cc3nc(CCC(=O)O)sc3cc2s1
InChIKey: RNLHVOCFLIRTNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 ZnF-UBD (unknown origin) by surface plasmon resonance method
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.39, ALogP 2.94, HBA 6, HBD 2, PSA 100.38, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C
InChIKey: NREDIDBJPFQPKQ-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 888.13, ALogP 8.91, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(Br)c1-c1ccccc1
InChIKey: IQLMMMGWBQPWOW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.27, ALogP 4.72, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)Nc1ccn(Cc2ccccc2)n1
InChIKey: QZMUXWOFSPBIOL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(OCC(=O)O)cc3)nc2c1
InChIKey: FEAPELHJFRQGFB-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.32, ALogP 5.67, HBA 6, HBD 2, PSA 110.89, QED 0.32
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5ccccc5o4)nc(N4CCOCC4)nc32)c1
InChIKey: JHWCBWQKHIXWPC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.46, ALogP 3.54, HBA 9, HBD 1, PSA 94.13, QED 0.44
Compound (SMILES): CCCCn1cc(-c2cc(C(=O)O)[nH]n2)c2ccccc21
InChIKey: BQPLHJZNDBABJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 283.33, ALogP 3.53, HBA 3, HBD 2, PSA 70.91, QED 0.75
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(O)c4ccccc43)cc2)n1
InChIKey: QBJJGWYSANHTJY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.42, ALogP 3.65, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1c1n[nH]c(=S)s1
InChIKey: BRPBTQZUUXUQHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.86, ALogP 3.63, HBA 5, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: OAPQTETUQLZKAO-JLOFFHGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 780.98, ALogP 4.85, HBA 9, HBD 3, PSA 169.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIKey: KBHLNNQHHPFDSG-DBTFZPMKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR-gamma incubated for 1 day by radioligand binding assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 310.48, ALogP 4.92, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: RFEGHSBZJMLRST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 353.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 504.59, ALogP 4.34, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIKey: VCKUIQTVATWJTK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.48, ALogP 4.87, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIKey: UKFBZCGDIKGSML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.55, ALogP 4.54, HBA 4, HBD 0, PSA 77.3, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: NWTRMAHYCPASNG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 18.72 nM (pChEMBL 7.730000019073486)
Descriptors: MW 466.32, ALogP 4.1, HBA 5, HBD 3, PSA 107.97, QED 0.45