lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3F
InChIKey: SHQRDIBAHSSXGL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 258.29, ALogP 3.28, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
InChIKey: MYEGWIZMGVCWPY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.38, ALogP 3.23, HBA 5, HBD 2, PSA 77.15, QED 0.63
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4C4CCC4)cc(Cl)cc32)cc(C)c1F
InChIKey: TUZAFACCGZDUJZ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.07, ALogP 6.84, HBA 4, HBD 1, PSA 33.09, QED 0.32
Compound (SMILES): O=C(Cc1c(F)cccc1F)N1CCC(c2ccccc2)C1
InChIKey: KRVZKTUHBRUFMA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.34, ALogP 3.52, HBA 1, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: XEBACALSVBNKRN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc2ccc(-c3cccnc3)nn12
InChIKey: XQGGYMSMOBLTCC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.41, ALogP 1.25, HBA 7, HBD 1, PSA 98.48, QED 0.74
Compound (SMILES): Brc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: XGOWHPSXPPZWAH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 39710 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.14, ALogP 4.6, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(C)(=O)=O)C2)n1
InChIKey: SOTLVQLFGCJUAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.53, ALogP 0.73, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(N3CCNCC3)o2)cc1
InChIKey: UHVOBMKJCCINOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.52, ALogP 2.96, HBA 8, HBD 1, PSA 84.38, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])n(C)c4)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: VYXXTQKUYGVJKT-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1251.12
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: FGIJNKWYCNDHQT-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 430.5, ALogP 4.04, HBA 4, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: AACUJFVOHGRMTR-DPXNYUHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.45, ALogP 3.1, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C(Cc1ccc(OC2COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: XRLHIDQMAJVNCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.4, ALogP 3.17, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CN(C)CCN(C)C.Cl.Cl.Cl
InChIKey: PLWTYMXGYFNDGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.22, HBA 5, HBD 0, PSA 33.01, QED 0.62
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C4CCCC4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIKey: NZCGPZGBVIWOIY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to DNA-tagged human partial length TrkA expressed in mammalian expression system by qPCR method
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.6, ALogP 4.5, HBA 7, HBD 2, PSA 72.97, QED 0.55
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIKey: LBGYRNMKIAZKER-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.31, ALogP 3.69, HBA 2, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NC1CCCCC1
InChIKey: YRAZOHWWGKVCPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 39040 nM (pChEMBL 4.409999847412109)
Descriptors: MW 295.39, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(O)c1cccc(CS(=O)(=O)C(=O)NCB(O)O)c1
InChIKey: QHDNHPVOCKRDPE-UHFFFAOYSA-N
Target: Beta-lactamase 1 (SINGLE PROTEIN), Bacillus cereus
UniProt: P00809
Assay: Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 301.08
Compound (SMILES): CC(C)CC(=O)c1c(C(C)C)nn2ccccc12
InChIKey: KCWHHNFJVSJDFK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF using HPP as substrate
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 244.34, ALogP 3.69, HBA 3, HBD 0, PSA 34.37, QED 0.77
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-VUCTXSBTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: H9FL65
Assay: Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Clc1ccnc2[nH]ccc12
InChIKey: HNTZVGMWXCFCTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 113000 nM (pChEMBL 3.950000047683716)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: DPMYVVGAYAPQNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.64, ALogP 5.96, HBA 8, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: YAWSFCANPYOQHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.43, ALogP 4.57, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: YKNBDIOCHDAMFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 616.81, ALogP 7.67, HBA 6, HBD 2, PSA 85.25, QED 0.13
Compound (SMILES): Clc1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: KFHHEMDBDLHCIO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: ALFOHAANLRVWSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.69, ALogP 5.57, HBA 7, HBD 1, PSA 63, QED 0.46
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC2C(=C(N)Oc3ccccc32)C1=O
InChIKey: KFCLZZNLMPSBNW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.55, ALogP 5.01, HBA 4, HBD 1, PSA 72.63, QED 0.42
Compound (SMILES): CC(CC(F)(F)F)NCc1ccc(-c2nccs2)cc1
InChIKey: CQHNEOVZWXSOML-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 300.35, ALogP 4.24, HBA 3, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CN(C)C[C@@H]1C2CCC(c3ccccc3)(C2)[C@@H]1O
InChIKey: HGNFUCJMHJYHIN-OYPFRJMLSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of NanoLuc-KDM4A-TUDOR domain (unknown origin) binding to Histone H3.3-HaloTag expressed in 293T cells incubated for 18 hrs by Nano-BRET based target engagement assay
Measurement: EC50 = 1216000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 245.37, ALogP 2.28, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIKey: RPOJRJQAEGPSHW-XTCLZLMSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.6, ALogP 2.97, HBA 7, HBD 1, PSA 110.35, QED 0.42
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: IXKOQSXWQKSOFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CCc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: OPWHAXGAEWJKBC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.54, ALogP 4.59, HBA 5, HBD 0, PSA 60.77, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: VSRZSFOTYXXDHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 604.75, ALogP 6.51, HBA 7, HBD 2, PSA 94.48, QED 0.16
Compound (SMILES): O=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: MAPQRVHQTODEMD-KCLYVBLVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 725.69, ALogP 2.24, HBA 10, HBD 6, PSA 174.11, QED 0.15
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: HFSWCNDZVPIIOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 537.55, ALogP 5.1, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: HMMRIUOKUWFYLM-ZNTNEXAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 756.01, ALogP 9.28, HBA 9, HBD 2, PSA 124.04, QED 0.07
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N(C)C3CCCCC3)cc2N1C1CC1
InChIKey: DWTTURGOZMHKAI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 355.48, ALogP 3.43, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(SNCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccc(C)cc2)cc1
InChIKey: RLVUGQADQDVGFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 856.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.67, ALogP 7.24, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: NHCZQJORJSBBJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 453.41, ALogP 5.93, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: JYPXATASHXXQOT-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.4, ALogP 4.04, HBA 3, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2CC1N
InChIKey: QGTBUGUGBUAYKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 3.83, HBA 6, HBD 2, PSA 91.98, QED 0.57
Compound (SMILES): COCc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: PYKGDXMPNNOJAK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.39, ALogP 5.1, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(Cc3cn[nH]c3)c2)cc2c1OCC2)C(=O)O
InChIKey: IJCPHJSNQBPMJV-QHCPKHFHSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): S=C1CC(c2ccccc2)=Nc2cc(Cl)ccc2N1
InChIKey: QKPJAYMWVBDYFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.79, ALogP 4.6, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCOCc3ccccc3)c2)n1
InChIKey: DXXYYRWQONRABV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCOc1ccc(/C=C/C(=O)c3cccc(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: WKCMAWJYSMJWFC-SFQUDFHCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 613.71, ALogP 6.84, HBA 7, HBD 1, PSA 89.99, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2NCCO[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: RRYKGMNHQMLTCN-CRAIPNDOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.95, ALogP 3.38, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CCCN1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: KRWFJLSPGIGFEG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 638.81, ALogP 6.04, HBA 9, HBD 1, PSA 76.25, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: IUICFNOMENLQSL-SVDJVBGPSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 793.02, ALogP 0.07, HBA 9, HBD 7, PSA 249.44, QED 0.08
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)C[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
InChIKey: SRZXYFCAKRTTNY-JJAZPSFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.59, ALogP 2.84, HBA 8, HBD 1, PSA 124.04, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc3c(N)c4c(nc3c2)CCC(C(=O)NCCc2ccccc2)C4)cn1
InChIKey: DHAAKZWEGFAAAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.54, ALogP 3.68, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): CC1=Cc2ccc3c(c2C(=O)C1=O)CCCC3
InChIKey: GOZXOCWRSDXOMM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 226.27, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)c(F)c1
InChIKey: HPVQBGVHNITFBF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.37, ALogP 5.82, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): COc1ccc(C2CN(C(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIKey: VHCMDXUQHRJWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 1, PSA 81.34, QED 0.77
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIKey: DJXOHGHNFUBOFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): COc1cc(-c2nc3ccc(Br)cn3c2NC(C)(C)C)ccc1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: JAYGBOWICFYTPB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 577.48, ALogP 6.05, HBA 7, HBD 1, PSA 85.17, QED 0.2
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCCC6)n3)nc2)CC1
InChIKey: FLXBKICISVDLQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 147.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 518.62, ALogP 4.77, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O
InChIKey: AEIJIBBQFCXDFX-LTGZKZEYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.51, ALogP 4.77, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)NCCO)cc1
InChIKey: JLYZYBSDRODYRP-RRPNLBNLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 572.71, ALogP 4.05, HBA 6, HBD 3, PSA 120.33, QED 0.31
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)NO
InChIKey: CSUNRCDQZFLWOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 220.27, ALogP 0.94, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4CO)cc(Cl)cc32)cc(C)c1F
InChIKey: POBMZYYLISYPQX-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479, ALogP 5.06, HBA 5, HBD 2, PSA 53.32, QED 0.42
Compound (SMILES): COc1ccccc1-c1ccc2c(NC(=O)c3ccc(C(=O)NO)cc3)n[nH]c2c1
InChIKey: CDUFQHVRGOXDLI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.41, ALogP 3.61, HBA 5, HBD 4, PSA 116.34, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VILSSUAARNTCPC-SYJCBOMESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2cccc(O)c2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1cccc(O)c1
InChIKey: IFEDYZQSQFDVSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 606.68, ALogP 3.07, HBA 8, HBD 2, PSA 149.36, QED 0.31
Compound (SMILES): Cc1cc(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)ccc1C(=O)O.[Br-]
InChIKey: PCXINILWLKLLBT-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.65, ALogP 7.5, HBA 2, HBD 1, PSA 50.41, QED 0.18
Compound (SMILES): Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: UXGWMRNLTMHSST-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 232.24, ALogP 0.95, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): CN(C)CCN(C)c1nc(Nc2ccc(F)cc2)nc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)cc12
InChIKey: JXWUGFRZIZQNSN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 558.71, ALogP 4.57, HBA 10, HBD 2, PSA 88.58, QED 0.29
Compound (SMILES): COc1ccc(CN(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: RFNUTEOGMFDDIO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 500.62, ALogP 5.06, HBA 5, HBD 1, PSA 71.77, QED 0.31
Compound (SMILES): CCC(C)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC)C5)ncc3F)cc21
InChIKey: MEERXFXGAAXQOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.56, ALogP 5.57, HBA 7, HBD 1, PSA 71.76, QED 0.39
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CCC3)c1
InChIKey: ZZVUHZHFBQHPIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.61, ALogP 4.49, HBA 8, HBD 1, PSA 103.82, QED 0.46
Compound (SMILES): CCCCCCCCCCn1c(NC2CCN(CCc3ccc(OC)cc3)CC2)nc2ccccc21
InChIKey: PVHMDDGCRDTIDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.74, ALogP 7.3, HBA 5, HBD 1, PSA 42.32, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(F)F
InChIKey: RLDPOMCPKLICBQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.46, ALogP 6.35, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: FKCFTFILSPYLMY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.98, ALogP 5.34, HBA 8, HBD 2, PSA 119.24, QED 0.33
Compound (SMILES): CCCCC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: XSQHRDAGSMEMIV-GHPIXTKXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 425.62, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: STNWAGAHKRPYDJ-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.56, ALogP 3.11, HBA 5, HBD 2, PSA 114.09, QED 0.6
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: KPGSICCPLOYMLZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 370.4, ALogP 3.46, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(Cc2ccccc2)c(-c2ccccc2)c1Br
InChIKey: KRZWOKCNJFDZHS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 544.37, ALogP 6.23, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CC(Cc1ccnc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: AQWYNSIVMCPWIR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.35, ALogP 3.29, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(Nc3ccccc3)c2)SC1=S
InChIKey: ZBZFUPFDQROTDD-VBKFSLOCSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.48, ALogP 4.11, HBA 5, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1
InChIKey: BSIXIFUAKHHHPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.41, ALogP 3.27, HBA 7, HBD 1, PSA 97.73, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCC(c2nccs2)C1
InChIKey: WMYYVTZDNMPJTP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.82, ALogP 3.36, HBA 3, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/CyclinB1 (M1 to V433 residues) expressed in Sf9 insect cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(O)c3cccnc3)cc3cccnc23)n1
InChIKey: LYTSCWMHWZGFEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.73, HBA 6, HBD 2, PSA 88, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: AYBVMMLSCDNMDZ-PEZBUJJGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 7602 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.5, ALogP 2.16, HBA 6, HBD 3, PSA 130.72, QED 0.63
Compound (SMILES): CC(O)CNc1nc(Nc2ccc(Br)cc2)c2ncn(C(C)C)c2n1
InChIKey: OSTOYBAQLYRYNR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.3, ALogP 3.71, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C(=O)NNC(=O)c3ccccn3)cs2)cc1
InChIKey: OXEAWFDPMOXIFR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.39, ALogP 2.29, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): COCCOc1cc(F)c(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIKey: WWBGULQMSHETHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.57, ALogP 1.75, HBA 13, HBD 1, PSA 134.11, QED 0.26
Compound (SMILES): O=C1CCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: GTYLNENMAJWOPX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.39, ALogP 3.45, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(Cl)ccn2-c2ccc(Cl)cc2)c1C
InChIKey: PAWPIOQYJRXLHZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 418.32, ALogP 6, HBA 3, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): CN1c2c(sc(-c3cn[nH]c3)c2Br)C(=O)NC1(C)C
InChIKey: PDYQEHZCPXKRDL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 341.23, ALogP 2.82, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1ccc(F)cc1
InChIKey: AQVBKPHQZDYASZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 20680 nM (pChEMBL 4.679999828338623)
Descriptors: MW 305.69, ALogP 3.27, HBA 4, HBD 0, PSA 52.21, QED 0.7
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1
InChIKey: HVBDVJGBSMFSPI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.35, ALogP 3.91, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): Cc1ccn(C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)n1
InChIKey: WLSCYTZXIQSDLZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in human HeLa cells assessed as cAMP accumulation incubated for 10 mins by radioimmunoassay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.89, ALogP 4.91, HBA 4, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: SUSDXYWNEJZUPP-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 550.57, ALogP 6.16, HBA 4, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): Cc1ncc(-c2ccc(N)nc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: GAQPVINVKHKVCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.41, ALogP 2.84, HBA 5, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: WVBFNOCVWNRPMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccccc4)C3)cc2)ccn1
InChIKey: YKZLHXLTOUOHNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.43, ALogP 3.67, HBA 5, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OCC[C@@H]2[C@@H]34)cc1
InChIKey: LSIQXKFKAGUGRH-MNSNGNIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 602.75, ALogP 3.44, HBA 8, HBD 2, PSA 123.63, QED 0.38