lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCc3ccccc3)c(=O)c2cc1F
InChIKey: KKKHGCGEJFDQML-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.73, ALogP 7.22, HBA 5, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl
InChIKey: BHHIPIYSSRAMJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 528.91, ALogP 5.08, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Nc1ccc2cc(OCCOCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: ZXKKNHGSTHYRMW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 515.57, ALogP 3.23, HBA 11, HBD 2, PSA 145.45, QED 0.22
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIKey: ARFSQZYGKNMQPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 542.08, ALogP 5.85, HBA 6, HBD 3, PSA 113.69, QED 0.31
Compound (SMILES): O=C(c1ccc2nccn2c1)N1CCC(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: SVMPAMJDSHJJDI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.41, ALogP 4.22, HBA 9, HBD 3, PSA 133.18, QED 0.13
Compound (SMILES): Cc1nc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)sc1C
InChIKey: WDLSMYFOANCKAU-LBPRGKRZSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 3.21, HBA 5, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: CWYHJZRRFCEXTD-FIBGUPNXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.37, ALogP 3.03, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1cc(C)ccn1
InChIKey: DBODQJCSAHIGCQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.55, ALogP 4.79, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): O=C(CCCCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: NCZQMDXOWUPTJT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 483.32
Compound (SMILES): COc1ccc(Nc2cn[nH]c2)nc1-c1cccc(C(F)(F)F)c1
InChIKey: RJDXNUOPDIKWQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.3, ALogP 4.24, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)oc2c1
InChIKey: MQZOJCBKMBEANR-YZSQISJMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.48, ALogP 2.9, HBA 7, HBD 1, PSA 112.65, QED 0.43
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc(S(F)(F)(F)(F)F)cc3)c2s1
InChIKey: AWNSDUOUZSMLPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.45, ALogP 7.46, HBA 5, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): COc1cc(C2CCN(CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QJMDACHGDOVSAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 838.43, ALogP 6.89, HBA 11, HBD 3, PSA 162.93, QED 0.08
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)cc2OC)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: PRGXXJVBLCZSOL-WIOPSUGQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 653.16, ALogP 7.16, HBA 10, HBD 1, PSA 96.21, QED 0.1
Compound (SMILES): Cn1ncn(/C=C/S(=O)(=O)c2ccccc2)c1=O
InChIKey: UTLCNXNZIHQQQO-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.29, ALogP 0.48, HBA 6, HBD 0, PSA 73.96, QED 0.81
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)ccc1NC(=O)c1ccccn1
InChIKey: MSUDNAVMMMIMNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.32, ALogP 4.01, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIKey: IELDEMOVCFANHT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): CC(C)C1CN(C(=O)c2ccc(C(=O)N3CC(C(C)C)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ULYXZHMEALKKNJ-RYAKTVRGSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.89, ALogP 5.72, HBA 4, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): Cn1cc[n+](C)c1C#N
InChIKey: KSKHLLBCEXHIEH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 122.15, ALogP -0.28, HBA 2, HBD 0, PSA 32.6, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc(F)c(F)c3)[C@H](NC(=O)c3cc4c(s3)OCCn3ncc(Br)c3-4)C2)cc1
InChIKey: RATVXHGHRXHOMK-YADARESESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 679.57, ALogP 5.03, HBA 8, HBD 1, PSA 102.76, QED 0.31
Compound (SMILES): CCS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUOARIBOZWKSRP-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 534.66, ALogP 3.68, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)cc1
InChIKey: PCSGGTFJZPGLFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.3, ALogP 4.87, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2COCC2NCC2CC2)s1
InChIKey: ZSOXXXBKELMKBU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 496.59, ALogP 3.02, HBA 10, HBD 2, PSA 120.38, QED 0.46
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: XKYYEKJWALXUHB-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.55, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: PCUIGCOGAMJRSK-WCBMZHEXSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 354.29, ALogP 2.68, HBA 4, HBD 2, PSA 91.23, QED 0.82
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)/C=C/CN(C)C)nc2cc1OCCCN1CCCC1
InChIKey: BMMXLOWDCVABNP-VQHVLOKHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 539.73, ALogP 2.74, HBA 9, HBD 2, PSA 95.09, QED 0.29
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1
InChIKey: FQCUGQSKLCNUQT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): CCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: UCGAXVQAIHBBQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): Fc1ccc(COc2ccccc2CNCc2ccccc2)cc1
InChIKey: VDMVNFAIEVXICA-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 321.4, ALogP 4.69, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: WLCVGYSQNXEKBK-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 5, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(Nc1snnc1C(=O)NCc1ccc(OC(F)F)cc1)c1cncc(C(F)(F)F)c1
InChIKey: LMCZMRZBRUZGND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 473.38, ALogP 3.74, HBA 7, HBD 2, PSA 106.1, QED 0.51
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(C(F)(F)F)CC1
InChIKey: BCBZYNMYJJZKIE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.78, ALogP 4.59, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): CNc1nc(NCC2CCNCC2)c2ccccc2n1
InChIKey: ZYOAIFZNTHSVAR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.37, ALogP 2.08, HBA 5, HBD 3, PSA 61.87, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)n1ncc2c(N3CCN(CCO)CC3)cccc21
InChIKey: UDTYMFKBYMEKAL-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 cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.48, ALogP 1.39, HBA 7, HBD 1, PSA 78.67, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: AHPKRKNEVBEWFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.71, ALogP 4.05, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CC3(CN(C(=O)/C=C/c4ccc(Br)cc4)C3)C2)cn1
InChIKey: SSCCLXQURGWZAX-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.31, ALogP 2.85, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCC(F)(F)F)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: QRADGLCPTLHEAC-IOWSJCHKSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 641.73, ALogP 5.49, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)nc4ccccc34)CC2)cc1
InChIKey: HQYJVOLVVURDOX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.6, ALogP 4.91, HBA 6, HBD 1, PSA 108.91, QED 0.34
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccc3c(c2)ncn3-c2c(C)noc2C)cc1.O=C[O-]
InChIKey: FMPKOUUXVVNXBF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.46, ALogP 2.39, HBA 6, HBD 2, PSA 88.86, QED 0.49
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(C(=O)N(C)C)c3)c(=O)c2cc1OC
InChIKey: YWZIOPDHLAPNLF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 3.34, HBA 6, HBD 0, PSA 81.08, QED 0.58
Compound (SMILES): CCCCOc1c(O)ccc2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: CIXHXASWJFMKLE-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): CCCC(=O)N1CC(C(=O)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: XIGXKUOCBFPDGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.59, ALogP 3.46, HBA 5, HBD 2, PSA 112.65, QED 0.52
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(F)(F)F)cn1
InChIKey: JZSWIFYBYLNQSU-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.12, ALogP 1.5, HBA 3, HBD 2, PSA 87.49, QED 0.81
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BRCMLIBRYAUSQV-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 648.91, ALogP 3.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3ccccc3c2)cc1.[I-]
InChIKey: TUHTWLKMYPIHKO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.51, ALogP 5.76, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: YHPOZYSNXJXRBZ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(C)ccc34)C(=O)NC2=O)cc1
InChIKey: RTGIXMKCDNJZBK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): O=C1CC(c2nc(-c3ccc(Cl)cc3)no2)CCCN1c1ccc(F)cc1
InChIKey: MDCJRHLGWLZWIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.83, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cn1cc(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)cn1
InChIKey: MMCWBOUOXSCOKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 2.06, HBA 6, HBD 1, PSA 91.62, QED 0.61
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3nc(C)ccc3c2)c(C(F)(F)F)c1
InChIKey: ZKONSLCKRCWQMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.37, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CC(C)Cc1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: LLEUSGWCBPHXJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.49, ALogP 3.71, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: DYOUYPOJLPRXSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.59, ALogP 6.41, HBA 7, HBD 4, PSA 131.26, QED 0.17
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@@H]1F
InChIKey: DPNRBPUOHMVAFV-RBUKOAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 239.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1
InChIKey: FEAFLXHCENKXOH-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 0.5 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 302.76, ALogP 3.5, HBA 3, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-VUCFCCPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1cnn(C)c1)=C2c1ccc(O)cc1
InChIKey: IKEBYIPCJXMDRR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.55, ALogP 3.43, HBA 6, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccs1
InChIKey: PUKRTSOVAYQRPV-ZROIWOOFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.35, ALogP 3.25, HBA 4, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(Br)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: ABALHWIFMABNIM-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.27, ALogP 4.88, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): O=C1COc2cc(OC[C@@H](O)CNCC3COc4ccccc4O3)ccc21
InChIKey: ZNOCJBHUGVTCEE-CFMCSPIPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.39, ALogP 1.43, HBA 7, HBD 2, PSA 86.25, QED 0.76
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCNCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: YRUHOLQEDNSTMY-UQIIZPHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 19531 nM (pChEMBL 4.710000038146973)
Descriptors: MW 597.79, ALogP 4.44, HBA 8, HBD 3, PSA 116.48, QED 0.28
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: BPINBUVFRVILJC-NTEUORMPSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.99, ALogP 5.02, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CCOC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CXKLZHJWCRWNCM-MKZKMFSTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 609.77, ALogP 3.12, HBA 6, HBD 4, PSA 149.7, QED 0.23
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(N)n2)c1.Cl.Cl
InChIKey: GXUFQLABFOHTGD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.37, ALogP 3.85, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Cc1ccc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: CQKFXYUMOBQSLF-UQDUAXSHSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): CC(Sc1nnc(C(C)C)[nH]1)C(=O)c1ccccc1
InChIKey: GNHCQHYRCOCIKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 275.38, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Fc1ccc(CC2CCN(C/C=C/c3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: XDDGXTWISDYJAZ-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.45, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O
InChIKey: OYXWZQHGHRELLY-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.41, ALogP 2.7, HBA 5, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2cncc(F)c2)cc1F
InChIKey: XRBRXSKMQSQJPR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 216.19, ALogP 2.9, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(=O)OCC(C)C)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: ZLILFOPCQFPZAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.85, ALogP 2.16, HBA 8, HBD 2, PSA 137.1, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2cncn2)cc1
InChIKey: RDEPTIRSFNDUOK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.53, ALogP 1.66, HBA 10, HBD 1, PSA 121.21, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2/beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PIGNSYDOCOOONY-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.31, ALogP 2.21, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCC2CCCCC2)cn1
InChIKey: RSKNEVPUFHBWHT-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: VHTVGRLZQWFMBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.82, ALogP 3.42, HBA 8, HBD 1, PSA 92.31, QED 0.76
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: JHKZNXCXUMFEOS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by FITC-GM addition and mesured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.96, ALogP 4.49, HBA 5, HBD 2, PSA 73.24, QED 0.44
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccc(F)cc21
InChIKey: RWAYTIYNEBBGCN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.3, ALogP 2.26, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C/N=c1\nc(-c2ccc(F)cc2)n(-c2ccccc2)s1
InChIKey: YBCTXELRRVXUMP-BMRADRMJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using RLRGG-AMC substrate preincubated for 30 mins followed by substrate addition measured for 5 mins by fluorescence based assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.35, ALogP 3.27, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): CCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ROYQGBLBKACIOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 605.04, ALogP 4.75, HBA 4, HBD 2, PSA 129.58, QED 0.32
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: HCPNTNXPZHNLDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.69, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccc(Br)cc3)c(=O)c2cc1F
InChIKey: ZTSBFUZGEKUIED-SFQUDFHCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) assessed as ATP hydrolysis using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins in presence of ATP by luciferase assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 605.6, ALogP 7.78, HBA 5, HBD 1, PSA 50.16, QED 0.17
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1459.16
Compound (SMILES): COc1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)N[C@@H](CCCCNC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: OADLYFBQFFZCCM-AFEGWXKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 930.74, ALogP 4.27, HBA 8, HBD 8, PSA 246.48, QED 0.04
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)OCc1ccccc1
InChIKey: RMKKWIQMBAQCJI-DGNNDOOHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant measured for 10 mins by fluorescence assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.53, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.46
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-CGAIIQECSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: BFCLBKQIMYAQPY-BJLQDIEVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.64, ALogP 0.51, HBA 8, HBD 4, PSA 161.1, QED 0.25
Compound (SMILES): O=Cc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: AUDVTNMUHLPAEU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.31, ALogP 5.43, HBA 6, HBD 0, PSA 65.08, QED 0.34
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(C3CC3)cc12
InChIKey: YDZFFKAODGORHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 308.31, ALogP 2.77, HBA 2, HBD 2, PSA 58.2, QED 0.8