lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: VSVCCWQJHSJDMV-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1
InChIKey: CQRZBEVGLZUXHH-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: OOXNTGSMQFBSGF-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.45, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): CN(CCOCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1
InChIKey: AJVZNDDUZGAVJT-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.59, ALogP 2.5, HBA 7, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1Cl
InChIKey: AKTYPMNVRRQNOV-ZJUUUORDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 406.76, ALogP 4.19, HBA 4, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(Cl)cc2)c1Cl
InChIKey: BSERHDVDNAHWNO-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.22, ALogP 3.68, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(Cl)c(F)c2)c1Cl
InChIKey: GZOIUWMOSBRHIW-ZJUUUORDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 373.21, ALogP 3.82, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)c(F)c1
InChIKey: UZSHKGXYSGDECY-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.35, ALogP 3.84, HBA 4, HBD 2, PSA 75.36, QED 0.79
Compound (SMILES): CCOc1cc(Cl)ccc1-c1onc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1C
InChIKey: YXJPDWNPRYPUGV-KGLIPLIRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.86, ALogP 3.74, HBA 5, HBD 2, PSA 84.59, QED 0.83
Compound (SMILES): CCOc1cc(Cl)ccc1-c1onc(C(=O)NC2CCC(O)CC2)c1C
InChIKey: RCFXUCXXSRDAOX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.86, ALogP 3.74, HBA 5, HBD 2, PSA 84.59, QED 0.83
Compound (SMILES): CCOc1cc(Cl)ccc1-c1onc(C(=O)NC2CCOCC2)c1C
InChIKey: NKHTVYWORXECGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 364.83, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1onc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: HNIFHZWIBYCCKB-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1onc(-c2ccc(Cl)c(F)c2)c1Cl
InChIKey: AWQJMGTWKXADKA-ZJUUUORDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 373.21, ALogP 3.82, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1onc(-c2ccc(F)cc2)c1Cl
InChIKey: JPQOFIHVUBXZSU-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.77, ALogP 3.17, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: GIJZJSDRDUSCSE-OLZOCXBDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.35, ALogP 2.89, HBA 5, HBD 3, PSA 95.59, QED 0.75
Compound (SMILES): O=C(NC1CCC(O)CC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: MXHMKKKHCBXXQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.35, ALogP 2.89, HBA 5, HBD 3, PSA 95.59, QED 0.75
Compound (SMILES): CC[C@H](CO)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: HFPFKSNXDJLDLO-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.32, ALogP 2.35, HBA 5, HBD 3, PSA 95.59, QED 0.74
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1Br
InChIKey: FPLPRVFRCPUAKB-BQYQJAHWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.23, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc(F)c1
InChIKey: TXVZITSWQZSBTC-VOTSOKGWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.32, ALogP 2.88, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc(Br)c1
InChIKey: FTDOPOVRDGPMBX-VOTSOKGWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 394.23, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.32
Compound (SMILES): O=c1c2cccc(Cl)c2sn1-c1ccc(Cl)cc1
InChIKey: PTFUELLOCPHHCQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=c1c2ccc(F)c(F)c2sn1-c1ccc(Cl)cc1
InChIKey: UMZRVKQZXKWAPU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 297.71, ALogP 3.98, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=c1c2cc(F)c(F)cc2sn1-c1ccc(Cl)cc1
InChIKey: RHWHDTAPTSTLNS-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.71, ALogP 3.98, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1cccc(-n2sc3ccc(F)cc3c2=O)c1
InChIKey: UPWGGRNKQYOZGP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccc(Cl)cc1
InChIKey: YWFZZWAWDKRZIA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.73, ALogP 3.61, HBA 5, HBD 0, PSA 65.14, QED 0.54
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: JBCVYKTXXAIVQU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.73, ALogP 4.72, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): O=c1c2ccc(Br)cc2sn1-c1ccc(Cl)cc1
InChIKey: PVDFKVXJLZVPMZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.63, ALogP 4.47, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1
InChIKey: JAUJLKNVXIJIJK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.74, ALogP 3.58, HBA 4, HBD 0, PSA 45.79, QED 0.69
Compound (SMILES): O=c1c2cc(Br)ccc2sn1-c1ccc(Cl)cc1
InChIKey: FATJBOIZTIHXKI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.63, ALogP 4.47, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): N#Cc1ccc2sn(-c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: OQFWBVRHRZBDPK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.74, ALogP 3.58, HBA 4, HBD 0, PSA 45.79, QED 0.69
Compound (SMILES): O=c1c2ccc(O)cc2sn1-c1ccc(Cl)cc1
InChIKey: UJDIPPJSPINUAN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.73, ALogP 3.41, HBA 4, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=c1c2cccc(F)c2sn1-c1cccc(O)c1
InChIKey: CULCLVLIEPNXCD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cccc(CO)c1
InChIKey: MALLRNWNGCWRJL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 275.3, ALogP 2.68, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C1C=Cc2occ(C(=O)c3ccccc3)c2C1=O
InChIKey: XCIAJMMAWRCJIV-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 252.22, ALogP 2.29, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3)cc1
InChIKey: XSGFARWEAYBHAD-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 282.25, ALogP 2.3, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3)cc1
InChIKey: GTQAMSGDXJLAGF-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.7, ALogP 2.86, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1
InChIKey: RYPMRLNFYNXBMQ-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 361.15, ALogP 3.02, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Cl)cc1
InChIKey: MMYSJQIRNWEJRM-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.7, ALogP 2.86, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Br)cc1
InChIKey: CURNKIZNEGIKFB-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.15, ALogP 3.02, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Cl)=C1Cl
InChIKey: FUJCUMFDIBPZES-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.12, ALogP 3.42, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1
InChIKey: BKVXGJCTWAKQFA-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.14, ALogP 3.43, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc1
InChIKey: PTZKWRAVNDBYHY-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.04, ALogP 3.74, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1OC
InChIKey: BQTUQQHIXRSNKZ-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.17, ALogP 3.44, HBA 6, HBD 0, PSA 82.81, QED 0.6
Compound (SMILES): O=C(NC1CCOCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: WLUFUEBKMXNSOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.33, ALogP 2.76, HBA 5, HBD 2, PSA 84.59, QED 0.86
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: MFLRPZFFHCDZMB-JTQLQIEISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.34, ALogP 3.63, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO
InChIKey: BASICZDGDBSUEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.33, ALogP 3.53, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): CC(O)c1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: OAWGZJHBKQSLRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.36, QED 0.85
Compound (SMILES): CC(C)(O)c1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: RRLVXQYATPTTKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.38, ALogP 4.26, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIKey: NIUFMTYBABSXHC-VIFPVBQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.33, ALogP 3.77, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIKey: RPSSJILAQRPJMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.32, ALogP 3.66, HBA 4, HBD 2, PSA 75.36, QED 0.8
Compound (SMILES): CC[C@H](CO)NC(=O)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIKey: VTKFNIGSZMDOSC-SECBINFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.31, ALogP 2.49, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CCNC(=O)c1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: XGVKBOPUNHIQLC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.38, ALogP 3.78, HBA 4, HBD 2, PSA 84.23, QED 0.81
Compound (SMILES): CN(C)C(=O)c1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: IUPRSOJPMPSLMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.38, ALogP 3.73, HBA 4, HBD 1, PSA 75.44, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O
InChIKey: KVBAQOBCISYKIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.31, ALogP 3.73, HBA 4, HBD 2, PSA 92.43, QED 0.86
Compound (SMILES): CC(C)NCc1c(C(=O)N[C@@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: JTRMDEAPHOUQLT-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.44, ALogP 4.63, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): CC(C)NCc1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: GDDWVOYBSSUOSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 395.43, ALogP 4.53, HBA 4, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): CC(C)NCc1c(C(=O)N[C@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: JTRMDEAPHOUQLT-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.44, ALogP 4.63, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc1OC
InChIKey: OVLLPDKXUQIASU-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.07, ALogP 3.75, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COc1cc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc(OC)c1OC
InChIKey: OKVKEDXFTKPGEO-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.19, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.55
Compound (SMILES): COc1cc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc(OC)c1OC
InChIKey: JITLONKQFVPMAK-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.1, ALogP 3.76, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1
InChIKey: WKICJUBXSOGMSG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.15, ALogP 3.32, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): COc1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SUFZSMMSKJLENN-HWKANZROSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.83, HBA 5, HBD 1, PSA 81.28, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(Cl)cc2OC)nc[nH]c1=O
InChIKey: RVLIAJQJCKIVFL-FNORWQNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.76, ALogP 2.8, HBA 6, HBD 1, PSA 90.51, QED 0.64
Compound (SMILES): COc1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: RLEFBPKLKPFZCI-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.29, ALogP 2.17, HBA 5, HBD 1, PSA 81.28, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(OC)c2)nc[nH]c1=O
InChIKey: KHGNJLNSBJVYFR-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.15, HBA 6, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: NLDRNMZETXSGEG-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.15, ALogP 3.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: RYFCZTSDUASCFB-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.18, ALogP 3.45, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(NC(C)=O)cc2)nc[nH]c1=O
InChIKey: TXMMCYPOGAHHQH-FPYGCLRLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 313.31, ALogP 2.12, HBA 5, HBD 2, PSA 101.15, QED 0.82
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C(C)=O)c2)nc[nH]c1=O
InChIKey: LDHPMJDFFSTPQH-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(O)cc2)nc[nH]c1=O
InChIKey: RPORAAHQTOQTLS-FARCUNLSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 272.26, ALogP 1.87, HBA 5, HBD 2, PSA 92.28, QED 0.83
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C#N)cc2)nc[nH]c1=O
InChIKey: IWGJIEBGQXSUJG-FARCUNLSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): COc1cc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c(C(C)=O)cc1OC
InChIKey: MDESGINMMFGHJL-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.35, ALogP 2.38, HBA 7, HBD 1, PSA 107.58, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O
InChIKey: BATOBHRXMQHFCJ-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O
InChIKey: LHUAYMALPOSGKX-HWKANZROSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.29, ALogP 2.51, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): COC(=O)c1ccc(OC)cc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SLOXIBORVSHHTG-GQCTYLIASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2C(C)=O)nc[nH]c1=O
InChIKey: QEAZXLTUYQPBFL-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.33, ALogP 2.68, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SKIYONJRQKGOFW-CMDGGOBGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O
InChIKey: VQNHSRFQHIGXEQ-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.35, ALogP 2.98, HBA 5, HBD 1, PSA 89.12, QED 0.67
Compound (SMILES): COC(=O)c1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: KSIFOSFTCXFSSU-HWKANZROSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.74, ALogP 2.6, HBA 6, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: OCTCCMIASLEURU-VAWYXSNFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.43, ALogP 3.9, HBA 6, HBD 1, PSA 98.35, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1
InChIKey: MKRCJRKXDMLVKG-RUDMXATFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cc(C(F)(F)F)ccc2Cl)nc[nH]c1=O
InChIKey: KNFQKRQPKVNTLJ-DUXPYHPUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.7, ALogP 3.84, HBA 4, HBD 1, PSA 72.05, QED 0.84
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1
InChIKey: BPVCUUVSIMTWRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 1.87, HBA 6, HBD 1, PSA 98.35, QED 0.82
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C(C)=O)c1
InChIKey: MXKQUYKXXYWZKT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.37, ALogP 2.02, HBA 7, HBD 1, PSA 113.95, QED 0.82
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: SEHVRKPXIDOTRX-QQDDVHTNSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 648.71, ALogP 8.26, HBA 9, HBD 7, PSA 171.82, QED 0.07
Compound (SMILES): COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ABSXSBIPMOKZJJ-AMIUJLCOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 329.36, ALogP 1.26, HBA 4, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): CC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KYNBDUIWFPXYAL-GNXJLENFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 313.36, ALogP 1.04, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: IRMLAZVFEBKCLD-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 381.48, ALogP 2.6, HBA 3, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: RFJRKBINAXZRHQ-YSPPHNQVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 2.06, HBA 3, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIKey: GQXIWWOXYPEXER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type RT using poly(rA)/oligo(dT)15 homopolymer template after 1 hrs by ELISA
Measurement: IC50 = 30680 nM (pChEMBL 4.510000228881836)
Descriptors: MW 419.55, ALogP 4.26, HBA 5, HBD 1, PSA 66.06, QED 0.35
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: LELHZGOHVCQBJP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: AJPDOANEIRXSQK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 263.34, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C)c1
InChIKey: OUQLVXZDJINDCF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.36, ALogP 2.1, HBA 7, HBD 1, PSA 96.88, QED 0.85
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2)c1
InChIKey: BNPMHXSUWQBONJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.33, ALogP 1.76, HBA 7, HBD 2, PSA 105.67, QED 0.83
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccncc2)c1
InChIKey: QKFUPMBPBALCRY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.31, ALogP 2.41, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(N)c2)c1
InChIKey: AYHCFLMUWKHNBB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.34, ALogP 2.6, HBA 6, HBD 2, PSA 107.3, QED 0.56
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(OC)c2)c1
InChIKey: ACTKNTNZKYOKDL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.35, ALogP 3.02, HBA 6, HBD 1, PSA 90.51, QED 0.71
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccccc2)c1
InChIKey: FRQVDWUFJNYMHD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.32, ALogP 3.02, HBA 5, HBD 1, PSA 81.28, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(C)c2)c1
InChIKey: OJLAVGPKIOUCKP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.35, ALogP 3.32, HBA 5, HBD 1, PSA 81.28, QED 0.74
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(C)=O)C(C)C)C(C)C)ccc1OC
InChIKey: VSBSCKNOROKSAX-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 579.82, ALogP 3.94, HBA 7, HBD 4, PSA 132.14, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC
InChIKey: PDSNNHSSWPJYDF-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 633.79, ALogP 4.49, HBA 7, HBD 4, PSA 132.14, QED 0.16
Compound (SMILES): CCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: FZGSPNQJLONFEO-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 593.85, ALogP 4.33, HBA 7, HBD 4, PSA 132.14, QED 0.16
Compound (SMILES): CCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: OVILORKYNLMDEM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 607.88, ALogP 4.72, HBA 7, HBD 4, PSA 132.14, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)CC(C)C)C(C)C)C(C)C)ccc1OC
InChIKey: GHEIIPQTIGKULR-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 621.9, ALogP 4.97, HBA 7, HBD 4, PSA 132.14, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(C)(C)C)C(C)C)C(C)C)ccc1OC
InChIKey: BBUQKOJXRNDWTJ-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 621.9, ALogP 4.97, HBA 7, HBD 4, PSA 132.14, QED 0.15
Compound (SMILES): CCCCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: AKOURFIYLITMJN-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 635.93, ALogP 5.5, HBA 7, HBD 4, PSA 132.14, QED 0.11
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)ccc1OC
InChIKey: KKTYXYKGRMLCTQ-BBXFGWPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 691.98, ALogP 5.1, HBA 8, HBD 4, PSA 149.21, QED 0.12
Compound (SMILES): CCOC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: AXSPFGQXWKIJEF-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 609.85, ALogP 4.55, HBA 8, HBD 4, PSA 141.37, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccccc2)C(C)C)C(C)C)ccc1OC
InChIKey: FGSAUODHGXMKTL-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin measured every 30 secs for 15 mins by fluorimetric analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 641.89, ALogP 5.24, HBA 7, HBD 4, PSA 132.14, QED 0.14
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCC4)n3)c2c1
InChIKey: QHFNJRCDIWSRHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.35, ALogP 3.37, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(Br)cc34)nc12
InChIKey: BKSOSZGWKGCUBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.2, ALogP 3.41, HBA 4, HBD 2, PSA 79.48, QED 0.59