lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)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](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LLIMSNWZTXGWMF-WVZLWLPQSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of [125I]VIP from human recombinant VPAC1 receptor expressed in CHO cells measured after 60 mins by scintillation counting method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3307.81
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: QUOIBHFHLNBGGV-OGLMXYFKSA-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 518.56, ALogP 3.19, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: RQXQZFCHXAWFLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 95060 nM (pChEMBL 4.019999980926514)
Descriptors: MW 375.32, ALogP 3.18, HBA 4, HBD 1, PSA 71, QED 0.65
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccccc21
InChIKey: INHJXPPAJYUVLB-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 = 21690 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1ccncc1
InChIKey: XPSSHIZCJHAHFW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.53, ALogP 5.9, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1Cl
InChIKey: UPBAPPUQVHJHCB-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 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVCWJIWRPGTNSS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 635.88, ALogP 7.49, HBA 7, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FCUSNDJMENFTMM-YZSQISJMSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 540.61, ALogP 1.93, HBA 11, HBD 0, PSA 149.68, QED 0.21
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1
InChIKey: QIGFDKVDGDNYSS-LGJNPRDNSA-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 490.51, ALogP 2.78, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): COc1cc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NVTFNOJXPJWMLH-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 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(C)cc2)C(=O)OC)cc1
InChIKey: YRCLBMPUGFFZIL-WBPHRXDCSA-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 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 397.52, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3F)CC2)c2ccc(F)cc21
InChIKey: RZIPRWVQURCAEC-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 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 400.43, ALogP 1.82, HBA 5, HBD 1, PSA 55.89, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNCc4ccccc4)CC3)cccc21
InChIKey: CWITYEQBZKMPKP-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 516.71, ALogP 4.96, HBA 6, HBD 1, PSA 57.58, QED 0.29
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCCCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WEIRPNVMAAQNJT-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 = 340.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 578.13, ALogP 6.56, HBA 5, HBD 3, PSA 90.7, QED 0.29
Compound (SMILES): CN(CCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: LRYIOSWYNHIQPO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 530.74, ALogP 5.3, HBA 6, HBD 0, PSA 48.79, QED 0.25
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(Br)cc12
InChIKey: OSSKMBRJARMVDN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.43, ALogP 2.71, HBA 9, HBD 1, PSA 125.45, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2OCc2ccccc2)CC1
InChIKey: REVGCETZXJKBCB-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 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 500.6, ALogP 3.13, HBA 7, HBD 1, PSA 74.35, QED 0.43
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)c1
InChIKey: ZMSVGVIZHOLOMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.99, ALogP 5.17, HBA 5, HBD 0, PSA 41.49, QED 0.43
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: RHIHLJRYWPATPR-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 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2NCCN2CCCC2)c1Cl
InChIKey: FEYNTWWQARYCSA-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 420.87, ALogP 4.46, HBA 5, HBD 2, PSA 87.51, QED 0.51
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VIBPMRINJNDJKI-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.99, ALogP 4.56, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F
InChIKey: OORCDDHVHSZICM-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(F)cc2)C(=O)OC)cc1
InChIKey: AYRYEYLUDKEVTH-VXNXSFHZSA-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 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.48, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: GPVQJDJXUWECIP-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 = 421.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.08, ALogP 6.29, HBA 5, HBD 3, PSA 90.7, QED 0.24
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(=O)O)sc12
InChIKey: ZQBNOKVAXDOHIF-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): c1ccc(CN2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIKey: VQBXXYGTDIPCFB-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 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.57, ALogP 4.51, HBA 5, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CC(C)=CCCC(C)[C@H]1CC=C(C)C(O)[C@H]1O
InChIKey: SDAWXTDBEYZMMX-CPWXKJDLSA-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 238.37, ALogP 3.06, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(OC(C)=O)c(OC)c1
InChIKey: UMPBPDLXVPCHRQ-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 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.41, ALogP 4.26, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1
InChIKey: RKKVZDFFTSEMRB-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 = 369 nM (pChEMBL 6.429999828338623)
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)c(OC)c1OC
InChIKey: HHWYFTNQJISJLG-SFTDATJTSA-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 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
InChIKey: GZMWCHPEWVDBSX-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 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.5, ALogP 3.66, HBA 5, HBD 3, PSA 87.62, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1
InChIKey: CSJRCMZDZIYPQQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.6, ALogP 7.66, HBA 1, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C(\N)c3cccnc3)c2c1
InChIKey: LUUWOTXLVLEYTC-VKAVYKQESA-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 290.33, ALogP 2.92, HBA 4, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): CCCCCC(CC(=O)CCc1ccc(OC(C)=O)c(OC)c1)OC(C)=O
InChIKey: PBYHUELMIHUJFS-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 = 22110 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.47, ALogP 4.02, HBA 6, HBD 0, PSA 78.9, QED 0.31
Compound (SMILES): O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC[C@H](O)[C@H](O)CC12CC2
InChIKey: FENWEVRRFMFDBS-KGLIPLIRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length human GST-tagged MEK1 using ERK1/ERK2 peptide substrate in presence of ATP by ADP-Glo chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 570.33, ALogP 3.23, HBA 6, HBD 4, PSA 107.89, QED 0.41
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1
InChIKey: DLXNDWPBEFAPHF-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 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 446.6, ALogP 4.3, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: DTTNEDBRSCCYES-MEFUKOJESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 6928 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.49, ALogP 1.44, HBA 4, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): CC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4ccccc4)nc32)CC1
InChIKey: LSVRCIGRHYCMKJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.46, ALogP 2.86, HBA 5, HBD 1, PSA 78.43, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2OCc2ccccc2)CC1
InChIKey: MIQCSJKUKHKRGU-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 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.6, ALogP 3.43, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using FAM-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GJEOIPWOOVXMSD-VXKWHMMOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc(C(F)(F)F)cc3)c2s1
InChIKey: RUXOXYWHXQUSCO-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.43, ALogP 5.54, HBA 3, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCOCC3)cc2O)cc1
InChIKey: CYWXKBMBRHHBKW-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 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.44, ALogP 3.19, HBA 6, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): CN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: PJBLMNWKWHJQJT-PCLIKHOPSA-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 526.58, ALogP 1.54, HBA 11, HBD 0, PSA 149.68, QED 0.23
Compound (SMILES): COc1ccc(F)c(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-ISHFZTIBSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1
InChIKey: WAKDBPOCXFMNBD-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.53, ALogP 6.19, HBA 3, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: QDUMYXTUAXDHEI-CPCREDONSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 805.08, ALogP 3.2, HBA 10, HBD 7, PSA 230.58, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WLPZVROMYYYGCR-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.03, ALogP 4.9, HBA 7, HBD 2, PSA 73.39, QED 0.37
Compound (SMILES): NC(=O)c1ccc2occ(N3CCN(CCCOc4ccc(=O)n(-c5ccc(Cl)c(Cl)c5)n4)CC3)c2c1
InChIKey: HLUAULUWRFMZCS-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 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 542.42, ALogP 3.98, HBA 8, HBD 1, PSA 106.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: JGHJCDQUKDDVKV-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccncc1)NS(C)(=O)=O
InChIKey: TYAOEZZYRBBACA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 663.65, ALogP 4.59, HBA 9, HBD 2, PSA 128.1, QED 0.18
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: HBBZVPMGOOGHLY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.32, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: WWJLNLGOEPGLIB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 401.47, ALogP 2.39, HBA 7, HBD 2, PSA 103.65, QED 0.49
Compound (SMILES): FC(F)(F)c1c(OC[C@@H]2C[C@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
InChIKey: LETPPZNSGLCXSE-HOCLYGCPSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.85, ALogP 5.54, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
InChIKey: ORBLOJJZDLUQDF-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.85, ALogP 3.63, HBA 8, HBD 2, PSA 103.19, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: OPAHMANWVUMWAW-BRUCPKIESA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of FITC-betaA-DIIRNIARHLAQVGDSMRSI-NH2 binding to recombinant human Bcl2A1 (1 to 152 residues) BH3 binding site expressed in Escherichia coli measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 2647.09
Compound (SMILES): CN(C)CCCOc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: AXPXYVKHVZFRON-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 = 23770 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.41, ALogP 3.66, HBA 5, HBD 0, PSA 51.14, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN(C)C)c21
InChIKey: SGHCQHPUOFFGKX-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.38, ALogP 3.94, HBA 3, HBD 1, PSA 41.15, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)n2)c1
InChIKey: LJASUVQOUSTVGF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.52, ALogP 4.33, HBA 6, HBD 2, PSA 56.32, QED 0.68
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2
InChIKey: ZVYLYYBRLJOHMS-DUXPYHPUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: JXKLCQGUUCRNOJ-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 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 644.6, ALogP 5.92, HBA 7, HBD 2, PSA 98.14, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: IEIQBMNYLHNEDD-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVMOLXHRHHMTTI-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 607.82, ALogP 6.71, HBA 7, HBD 1, PSA 70.47, QED 0.18
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: AOXAAEQFLNMCLC-BUVRLJJBSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.54, ALogP 1.48, HBA 11, HBD 0, PSA 155.67, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: MWBWBNKXYNJCMP-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(N)C(=O)O)cc12
InChIKey: DOBABIOYUNSMGY-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 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.48, ALogP 3.63, HBA 4, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): CN(CCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: JEAKDJTWKSAFQS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 502.68, ALogP 4.52, HBA 6, HBD 0, PSA 48.79, QED 0.34
Compound (SMILES): CN1CCN(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c(O)c2)CC1
InChIKey: JUHLKROKBDBLOZ-IZZDOVSWSA-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 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.49, ALogP 3.1, HBA 6, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C(N)=O)cc1
InChIKey: ILACUJVCYVADOG-MHZLTWQESA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.61, ALogP 5.53, HBA 8, HBD 2, PSA 121.36, QED 0.16
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1
InChIKey: XMQBHZYQXIXODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.49, ALogP 4.3, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(-c5ccccc5)cc4)nc3s2)cc1
InChIKey: ZJXLZMFNWAACEX-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: LNCUDNJUDSTTIM-AWEZNQCLSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.43, ALogP 4, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3Cl)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UMPJCGFVNPSWNW-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 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.82, ALogP 4.78, HBA 6, HBD 0, PSA 50.6, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc3cc(CNCCCC(=O)O)sc23)cc1
InChIKey: RZNZHOIMGLOINS-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 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.54, ALogP 5.82, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: UCWAWBWZKYMCRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4-cyclin D1 (unknown origin) using RB-152 fusion protein as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)CCCc2ccccc2)cc1
InChIKey: AMNGROWXMQOIIG-BVHINDKJSA-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 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.53, ALogP 4.67, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3F)CC2)c2ccccc21
InChIKey: FDRDHMRROSFDAM-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 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.44, ALogP 1.68, HBA 5, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
InChIKey: JDEUAGGKXMSXFO-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.48, ALogP 3.47, HBA 5, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(Br)cc12
InChIKey: ATMXKSOXUDBGFO-CVKSISIWSA-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 558.42, ALogP 3.74, HBA 9, HBD 1, PSA 135.1, QED 0.2
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccc(Cl)cc21
InChIKey: JDFPHGZCGBYHQY-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 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 467.78, ALogP 3.5, HBA 5, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1
InChIKey: HGPBJZXKENLKKH-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.58, ALogP 4.77, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C#N)c1
InChIKey: BYHQPDRYAMAQDJ-BXXZMZEQSA-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 471.53, ALogP 6.41, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: IYLWHEUTHMGJKD-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PQISXCYZCCTQBQ-FSLKYBNLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of TCEP by peroxidase coupled enzyme assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1304.61
Compound (SMILES): COc1ccc(C(=O)NN=C2CC(c3ccccc3)NC(c3ccccc3)C2)cc1
InChIKey: YFVRQFBSOWLFTB-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 = 92230 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.49, ALogP 4.65, HBA 4, HBD 2, PSA 62.72, QED 0.61
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JHTUKDCFZIIUCG-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 = 41190 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.91, ALogP 5.29, HBA 3, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): CN(C)CCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: IHHGTHQQCPWJCF-BUVRLJJBSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(C(C)(C)c2ccccc2)c2nc(Nc3cccnc3)ncc21
InChIKey: PIOSKPWAMVZLEX-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 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 373.46, ALogP 4.17, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)c1Cl
InChIKey: MMLDLXUWPKPKHD-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 482.94, ALogP 5.27, HBA 5, HBD 1, PSA 78.72, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c4c(OC)cncc4cc(C#N)c3c2c1
InChIKey: VTDMTVMKVZXVSP-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: QLCFRZUEAHBEEG-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 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 653.2, ALogP 6.28, HBA 7, HBD 4, PSA 129.03, QED 0.16
Compound (SMILES): CC(C)(COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: UEJDZDZICOULPN-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 423.87, ALogP 5.71, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)cc2)C(=O)OC)cc1
InChIKey: IAPQNUXKZNWLHV-IRCUZVAFSA-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 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.51, ALogP 4.08, HBA 5, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIKey: LZCNYSKXQPCDBV-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 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32