lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCC(C)=O)cc1OC
InChIKey: RVTJUTXCUYSHAZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.23, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SACUYQYCMVJGOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
InChIKey: ADXWUOCLGQOCFF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511, ALogP 4.83, HBA 6, HBD 2, PSA 87.9, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N)c1Cl
InChIKey: LXCNVUDAAJHHLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 479.97, ALogP 4.12, HBA 8, HBD 3, PSA 108.64, QED 0.43
Compound (SMILES): COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HNNKXKOZMNUTRV-PMACEKPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(NC(C)=O)ccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: JVAZQIMLEVDTDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 522.01, ALogP 4.5, HBA 8, HBD 3, PSA 111.72, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNCc4ccccc4)CC3)cccc21
InChIKey: QFAZJZRPJSUMMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.74, ALogP 5.35, HBA 6, HBD 1, PSA 57.58, QED 0.25
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VNLJSNCQCLDJHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: QLWDARVGOYOKOB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 536.05, ALogP 5.39, HBA 5, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: RLUOSUVSBGTFJS-VGWMRTNUSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.6, ALogP -2.3, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc([N+](=O)[O-])c4)nc3s2)cc1
InChIKey: DKRFYKHPXCLADG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: STXCPEAJNNAAMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.5, ALogP 2.45, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccccn1)c1c[nH]c2ccccc12
InChIKey: ZLTKBFULUNYSRN-FMIVXFBMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)CC2)c1Cl
InChIKey: UIGUIQVPCKAJLZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.9, ALogP 4.67, HBA 6, HBD 1, PSA 91.61, QED 0.43
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UDNQMFNBJNHRST-NSHDSACASA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 311.39, ALogP 3.04, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: XMYWZBKWWRUGHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.82, ALogP 5.03, HBA 7, HBD 1, PSA 60.82, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIKey: JZHRRJZFYZXVCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QKYLBJRXQYJQCW-PMACEKPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: SMKQOHDTZUBTND-KPKJPENVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.48, ALogP 4.48, HBA 5, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: VIJZCSCRHVXZNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4cccnc4)nc32)CC1
InChIKey: XWFGQJYJKNNTLZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.45, ALogP 2.25, HBA 6, HBD 1, PSA 91.32, QED 0.88
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BVEOTPSLZBZHMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.59, ALogP 2.68, HBA 7, HBD 4, PSA 156.41, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl
InChIKey: WUOCHAVLTKNGCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 440.89, ALogP 4.34, HBA 8, HBD 2, PSA 103.19, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2C(F)(F)F)CC1
InChIKey: AGVMYIOYLYJCDU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 462.47, ALogP 2.57, HBA 6, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccc([N+](=O)[O-])o3)CC2)c2ccc(Cl)cc21
InChIKey: LOOVAQMRPVGATN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433.85, ALogP 1.69, HBA 8, HBD 1, PSA 112.17, QED 0.4
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OLHOQKZOYHDOQK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 453.95, ALogP 4.44, HBA 5, HBD 2, PSA 74.49, QED 0.57
Compound (SMILES): O=C(O)Cc1cccc(NCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)c1
InChIKey: RUZMOCNGEKKSLC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: IIMJCIGRKJCCHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.99, ALogP 4.72, HBA 7, HBD 3, PSA 85.42, QED 0.47
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1
InChIKey: RACRRVYNDQJORI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: KWNWATIFBIPUJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.45, ALogP 3.99, HBA 7, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): CN(/N=C/c1cnn2ccc(Br)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: VYKHDQIDNBEKFU-OEAKJJBVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 567.42, ALogP 2.37, HBA 10, HBD 0, PSA 131.88, QED 0.22
Compound (SMILES): NNc1ccc(F)cc1
InChIKey: ZXBMIRYQUFQQNX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 126.13, ALogP 1.11, HBA 2, HBD 2, PSA 38.05, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2F)CC1
InChIKey: SGXSBDMSONNICP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.47, ALogP 1.99, HBA 5, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNCc4ccccc4)CC3)cccc21
InChIKey: NBBRVXGVAVZCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.68, ALogP 4.57, HBA 6, HBD 1, PSA 57.58, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: XJIVMMRBTQMQRL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.48, ALogP 4.17, HBA 7, HBD 1, PSA 121.86, QED 0.43
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)CCc2ccccc2)cc1
InChIKey: IZGLCNWFSYVAKH-YSYXNDDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.51, ALogP 4.28, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): C[C@@H](c1cccc(O)c1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UHEQNWGXIQUUOV-ZDUSSCGKSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 3.71, HBA 6, HBD 2, PSA 91.24, QED 0.72
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCN([C@H](CO)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)C(=O)NO)cc1
InChIKey: MNGIDRDPAIROGU-OCQXTOTRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 catalytic domain (unknown origin)
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1275.47
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
InChIKey: YGAQJVYCLILFBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1
InChIKey: COAMHZJQGVWEHK-BVBGJJFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.5, ALogP 2.21, HBA 7, HBD 5, PSA 128.09, QED 0.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CSc1ncc(-c2ccccc2)s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: NHFOMCSAYUIJQC-AWCRTANDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 760.98, ALogP 1.76, HBA 10, HBD 7, PSA 230.58, QED 0.06
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P61964
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): CC(C)(COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F)c1ccc(F)cc1
InChIKey: GVNMFLITEIDTLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.41, ALogP 5.2, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Cl)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: VMBLIFIJRCJLIG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 2421 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.82, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: ANZYIOVONACKLU-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.22, ALogP 1.87, HBA 4, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: XOROYJAKDAWFBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): CC(COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F)c1ccc(F)cc1
InChIKey: CAPIKYWUDAYNCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.38, ALogP 5.02, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(NS(C)(=O)=O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: OPSONJKOCBCHTM-FQEVSTJZSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.56, ALogP 3.9, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1cccnc1)NS(C)(=O)=O
InChIKey: FEEYQUZVQGRSQN-SANMLTNESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 663.65, ALogP 4.59, HBA 9, HBD 2, PSA 128.1, QED 0.18
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2C2=CCCC2(C)C)c1
InChIKey: OGDSDKDUKYHYAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.61, ALogP 7.79, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
InChIKey: AVJROSXSSUHEEH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.04, ALogP 5.39, HBA 5, HBD 3, PSA 90.7, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)NCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: PDODNBNDIZNGJR-AJNGGQMLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP -2.69, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: XKWIJYQQFHISGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.6, ALogP 4.35, HBA 8, HBD 3, PSA 131.5, QED 0.14
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccc(F)cc21
InChIKey: AOOMTSGDUZKTIJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 488.56, ALogP 3.26, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZUMCOXFWRVPCHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 91590 nM (pChEMBL 4.039999961853027)
Descriptors: MW 357.33, ALogP 3.04, HBA 4, HBD 1, PSA 71, QED 0.85
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(=O)O)cc12
InChIKey: ZMWBONZSOYCDNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.43, ALogP 4.3, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(F)cc2)cc1O
InChIKey: LYUAXNHOTGKQES-CXUHLZMHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.27, ALogP 2.99, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)(C)N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BILJOXOVCXLIKP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.33
Compound (SMILES): FC(F)(F)c1c(O[C@H]2CC[C@H](c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: PFJJRBBDPVGGQD-IYARVYRRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 415.46, ALogP 5.81, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3cccc(N4CCNCC4)c3)ncc21
InChIKey: LOZGENZISGZHOI-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.56, ALogP 3.59, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: JARBRNCXRXGKGG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.07, ALogP 5.64, HBA 5, HBD 3, PSA 90.7, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: NKJYYWGDGSKPEW-LPYMAVHISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.5, ALogP 1.71, HBA 10, HBD 0, PSA 146.44, QED 0.26
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3csc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: WFPKZCSWKHZBMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 515.47, ALogP 5.35, HBA 7, HBD 0, PSA 50.6, QED 0.31
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: SIPXZVBYDZYCJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 519.6, ALogP 4.05, HBA 9, HBD 2, PSA 120.5, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: YMGOCZZVGKTJLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.51, ALogP 3.89, HBA 7, HBD 2, PSA 82.62, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: FHGVCKLKQFMGFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: AZDOCGCSSHUVCW-BJMVGYQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 422.48, ALogP 3.72, HBA 6, HBD 1, PSA 79.31, QED 0.58
Compound (SMILES): CN(C)CCCNc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: PNQMOYNEACMMAG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.42, ALogP 3.69, HBA 5, HBD 1, PSA 53.94, QED 0.34
Compound (SMILES): CN(C)CCCCn1c(=O)c2nc3ccccc3nc2c2ccccc21
InChIKey: JIDLFDKJXUUJSP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 34330 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.43, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.32
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KJMBWXSFSFEDPP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 625.15, ALogP 5.5, HBA 7, HBD 4, PSA 129.03, QED 0.26
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: YEUSGXFRXSLYPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 464.96, ALogP 4.46, HBA 8, HBD 2, PSA 82.62, QED 0.3
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccccc1
InChIKey: MADTVHUKJREECX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 99740 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.64, HBA 3, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: SBSAHJVUNNJJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc(-c4ccccc4)cc3)c2s1
InChIKey: UVRRDWQINLOLQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 401.53, ALogP 6.19, HBA 3, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): O=c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: RWHYEHYPRKFBDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.4, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C(N)=O)c21
InChIKey: XVSFEEKLBPRHRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.34, ALogP 2.99, HBA 4, HBD 2, PSA 90.23, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GLRJTGHEAQPOOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 436.99, ALogP 4.56, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1OC
InChIKey: RNQGKQSSCCGNPY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.42, ALogP 4.62, HBA 7, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3n2)cc1
InChIKey: JYTIIKDIKWQAHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VFHKIABQXHFFPR-VXKWHMMOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIKey: DYYGMZIYOXBTFZ-KPKJPENVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.44, ALogP 3.95, HBA 5, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YXBQFJJTQFYOKW-PMERELPUSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 714.72, ALogP 7.18, HBA 9, HBD 2, PSA 116.6, QED 0.12
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: UTOQHWNLYUHTJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 4.77, HBA 7, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCOCC3)c2)ncc1Cl
InChIKey: NGMAFXVXLJNKNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: DHTIEPUWNIRXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.77, ALogP 5.93, HBA 7, HBD 1, PSA 70.47, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1
InChIKey: IDVFLIWLLOAZQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: NBXXCGNHVWDCHB-CMDGGOBGSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.4, ALogP 4.34, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: ZNABTQZRXWSHES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.57, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): FC(F)(F)c1c(OCC2CC2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
InChIKey: LETPPZNSGLCXSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.85, ALogP 5.54, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc(Br)c4)nc3s2)cc1
InChIKey: CMBCEUZWYBBPAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
InChIKey: JDBLJGQEXWERKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.78, ALogP 4.38, HBA 7, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(Cl)cc3)[nH]1)=C2
InChIKey: AKVQHNBBZBHJHD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 395.85, ALogP 3.83, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): CCN(CC)CCn1c(=O)c2nc3ccccc3nc2c2ccccc21
InChIKey: JBKVOLFDQSJIGK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 87580 nM (pChEMBL 4.059999942779541)
Descriptors: MW 346.43, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: QEEAVFNECAIDDB-NDEPHWFRSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 626.61, ALogP 5.78, HBA 7, HBD 2, PSA 98.14, QED 0.17
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccn1
InChIKey: WBWLQGYBHWVMKE-DHRITJCHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 491.49, ALogP 2.74, HBA 10, HBD 0, PSA 156.09, QED 0.21
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(OCC=C(C)C)c(OC)c1
InChIKey: XTDSTOFIWVREAP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.51, ALogP 4.87, HBA 4, HBD 1, PSA 55.76, QED 0.4