lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cnc(Cn3ccnc3)cn2)cc1
InChIKey: AKEIBXIEPQMVKJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)cn2)cc1
InChIKey: CDVPUTZXLIZUCS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)c3ccccc23)cc1
InChIKey: AHXRASNOLZDORX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(Cc3cccnc3)cn2)cc1
InChIKey: AVUOTDMJPVSEJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 246.31, ALogP 3.73, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Cc3ccncc3)cn2)cc1
InChIKey: HYJMFEOCSVZZMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 246.31, ALogP 3.73, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Cc3cncc4ccccc34)cn2)cc1
InChIKey: LPRYWGVPSXLATN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.37, ALogP 4.89, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(Cc3cncnc3)cn2)cc1
InChIKey: YDOLRMXQHPZXPF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 247.3, ALogP 3.13, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1ccncc1Cc1ccc(-c2ccccc2)nc1
InChIKey: SKQASMWVGNVPQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: FLLIVPRKOUZFTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): NC(=O)c1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: YHRFGYWVBGCSDE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 289.34, ALogP 2.83, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2)/C(=C/c2ccccc2)C1
InChIKey: BCBPTKMBLADSLS-QGOAFFKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.51, ALogP 3.88, HBA 2, HBD 2, PSA 27.3, QED 0.81
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2C)/C(=C/c2ccccc2C)C1
InChIKey: AQDAARKFMNDVFK-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.57, ALogP 4.5, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1
InChIKey: HMJVKWMYVZISOH-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.4, ALogP 5.19, HBA 2, HBD 2, PSA 27.3, QED 0.66
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIKey: IQROGLXWSXUNFD-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.49, ALogP 4.16, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2OC)/C(=C/c2ccccc2OC)C1
InChIKey: MXMHHGBTBKYBAD-GHRIWEEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.57, ALogP 3.9, HBA 4, HBD 2, PSA 45.76, QED 0.71
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2cccc([N+](=O)[O-])c2)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: FPBKOUVFIIAERM-CXUHLZMHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.51, ALogP 3.7, HBA 6, HBD 2, PSA 113.58, QED 0.4
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIKey: KEPFYNITFCEJQR-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.49, ALogP 4.16, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2Cl)C1
InChIKey: LKCZTWBWDSEGPM-NTUHNPAUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 499.29, ALogP 6.49, HBA 2, HBD 2, PSA 27.3, QED 0.47
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: DBWZUCCIKZXVMG-OQKWZONESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 446.62, ALogP 3.19, HBA 4, HBD 2, PSA 39.77, QED 0.69
Compound (SMILES): Cc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1C
InChIKey: BOWPYZFASDERDV-HAVVHWLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.67, ALogP 3.81, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: NWJGZWBAKJADAH-XDJHFCHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 515.51, ALogP 4.5, HBA 4, HBD 2, PSA 39.77, QED 0.57
Compound (SMILES): Fc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1F
InChIKey: YJVINRBJQHOFOJ-XDJHFCHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 482.6, ALogP 3.47, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1OC
InChIKey: FIYQCXGGSVRMQS-HEHNFIMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.67, ALogP 3.21, HBA 6, HBD 2, PSA 58.23, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(C2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IMROSJFJTFKOFI-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 536.61, ALogP 3.01, HBA 8, HBD 2, PSA 126.05, QED 0.31
Compound (SMILES): Cc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: LIQHMFVEVUTJFS-JJIBRWJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.67, ALogP 3.81, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: FRRTUQOUHUKIRG-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.51, ALogP 4.5, HBA 4, HBD 2, PSA 39.77, QED 0.57
Compound (SMILES): Fc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: PPWUQMCSBGYBRD-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.6, ALogP 3.47, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: AKZKQACYKVBMID-GZTJUZNOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 584.4, ALogP 5.8, HBA 4, HBD 2, PSA 39.77, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1
InChIKey: QZSFWXXFHHBQTB-QFIPXVFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.61, ALogP 3.4, HBA 6, HBD 3, PSA 105.76, QED 0.23
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1
InChIKey: NAQYYLDGRRJWKO-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 510.66, ALogP 4.24, HBA 5, HBD 4, PSA 104.48, QED 0.2
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIKey: XYGZAKFJQKCMPT-DSITVLBTSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 568.7, ALogP 2.35, HBA 7, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccccc1F
InChIKey: RNLRVCHUYIQEGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.31, ALogP 3.02, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccc(F)cc1
InChIKey: PWCUXLCHLIAMBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 286.31, ALogP 3.02, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(O)cc2O)=NN1C
InChIKey: BXCPXQFMCGYSKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 282.34, ALogP 3.19, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccccc1Cl
InChIKey: FOKCUXSBXKVVKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1cccc(Cl)c1
InChIKey: HRDLYKLTNMIJLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccc(Cl)cc1
InChIKey: HFHWYLAUMSLTRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: UBPZVVRXUMEVQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 236.32, ALogP 3.47, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccccc1F
InChIKey: BOHLONAPEIKTQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1cccc(F)c1
InChIKey: FIAJGJKNQBHJPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: HFWSJTZZJXETQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): Cc1ccccc1C1CC(c2ccccc2)=NN1C
InChIKey: QQTCRYBJQHFLAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.34, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): Cc1cccc(C2CC(c3ccccc3)=NN2C)c1
InChIKey: RKTXLCSBVLATFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.34, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C)cc1
InChIKey: LGGKWBLAJGNGQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 250.34, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccccc1Cl
InChIKey: UWBHEKAMBZZIHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.76, ALogP 4.12, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1cccc(Cl)c1
InChIKey: SZYNJYNLKVJZCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.76, ALogP 4.12, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: UXWCSYDHVPYZGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.76, ALogP 4.12, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccccc1
InChIKey: YSQRQGMZNLYUQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 252.32, ALogP 3.17, HBA 3, HBD 1, PSA 35.83, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccccc1F
InChIKey: GRAQJDUGZRFSIW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.31, ALogP 3.31, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1cccc(F)c1
InChIKey: YJNXUJQSTUEYGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 270.31, ALogP 3.31, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccc(F)cc1
InChIKey: YMHTURNNYYRQBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.31, ALogP 3.31, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(O)cc2)=NN1C
InChIKey: LTKWSMIKJSNKPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 20080 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): Cc1cccc(C2CC(c3ccc(O)cc3)=NN2C)c1
InChIKey: CSSWFQGROCXZGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): Cc1ccc(C2CC(c3ccc(O)cc3)=NN2C)cc1
InChIKey: MFKWYYUBKVJOGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccccc1Cl
InChIKey: QQZCOFHXAFUDRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1
InChIKey: DSGMXVREKDZDJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIKey: NOCNSQXLPHAYGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)NO
InChIKey: BOTBTKMTPIXLNL-KRWDZBQOSA-N
Target: Histone deacetylase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P97
Assay: Inhibition of FLAG-tagged HDAC6 in rat liver extract using alpha-Ac tubulin as substrate
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.47, ALogP 2.51, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
InChIKey: QOKZTCUJJXJNPS-QFIPXVFZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of C-terminal deleted 38 amino acids (632 to 669) HDAC10 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.56, ALogP 3.83, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of C-terminal deleted 38 amino acids (632 to 669) HDAC10 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COC(=O)[C@@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO
InChIKey: PFCFDLMMOWZLPP-OAHLLOKOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.43, ALogP 1.52, HBA 6, HBD 3, PSA 117.62, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO
InChIKey: PFCFDLMMOWZLPP-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.43, ALogP 1.52, HBA 6, HBD 3, PSA 117.62, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIKey: ZBHIXLLQTRBMHO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.43, ALogP 4.13, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)Nc1ccncc1
InChIKey: QZEFXHXAAUHNPC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant his-tagged NAMPT (unknown origin) expressed in Escherichia coli after 30 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.9, ALogP 3.61, HBA 5, HBD 2, PSA 107.24, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: RIGDHZDQFISNAD-MDWZMJQESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant his-tagged NAMPT (unknown origin) expressed in Escherichia coli after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.43, ALogP 3.57, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): Nc1c(-c2ccc3ccccc3n2)c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: UUGOHBJAEUZKAI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human U87 cells
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.44, ALogP 4.76, HBA 6, HBD 1, PSA 104.05, QED 0.33
Compound (SMILES): N#C/N=C(\NCCCCCCC(=O)N(Cc1ccccc1)OC1CCCCC1)Nc1ccncc1
InChIKey: AMJCSOKUOYOFMD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.63, ALogP 5.16, HBA 5, HBD 2, PSA 102.64, QED 0.14
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: IEPROPISBJVPKK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 628.57, ALogP 3.41, HBA 8, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: IEIPIYICWHSGCI-YZFKMBNLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (unknown origin)
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 524.64, ALogP 1.44, HBA 6, HBD 4, PSA 123.21, QED 0.21
Compound (SMILES): Cc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1
InChIKey: CSHKAYNRMWZXLU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant his-tagged NAMPT (unknown origin) expressed in Escherichia coli after 30 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.56, ALogP 3.78, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): O=C(NCCCCC1CCN(C(=O)c2ccccc2)CC1)c1cc2ccncc2s1
InChIKey: HFVMWKJRYYMFMB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant his-tagged NAMPT (unknown origin) expressed in Escherichia coli after 30 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.57, ALogP 4.75, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: XJUHHLPHKIHHLF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.54, ALogP 3.58, HBA 6, HBD 4, PSA 160.71, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: DVQBLDBVWMOMBH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 541.61, ALogP 5, HBA 7, HBD 4, PSA 156.53, QED 0.24
Compound (SMILES): CCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: SBGPSRWNLMHHLS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.64, ALogP 5.39, HBA 7, HBD 4, PSA 156.53, QED 0.21
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: OZZMVGJQVVRCDZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using spectrozyme-factor 9a as substrate after 3 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 555.64, ALogP 5.39, HBA 7, HBD 4, PSA 156.53, QED 0.23
Compound (SMILES): C=CCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: IIQRNHXHJRSRSM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.62, ALogP 5.17, HBA 7, HBD 4, PSA 156.53, QED 0.21
Compound (SMILES): C=C(C)COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: SNKHAHPQEKEALR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 567.65, ALogP 5.56, HBA 7, HBD 4, PSA 156.53, QED 0.19
Compound (SMILES): CC(C)COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UTMWZKKSMFNQCF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.66, ALogP 5.64, HBA 7, HBD 4, PSA 156.53, QED 0.2
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: WWOHSJOYQVGZJB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 569.66, ALogP 5.78, HBA 7, HBD 4, PSA 156.53, QED 0.18
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(-c2ccc(OC3CCC3)nc2C(=O)Nc2ccc3c(N)nccc3c2)c(C(=O)O)c1
InChIKey: HFSBCRPYYWEFJA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.65, ALogP 5.54, HBA 7, HBD 4, PSA 156.53, QED 0.22
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: YWIXUJBYTOCIRC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.62, ALogP 4.67, HBA 7, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: OGSWPCCMSSMXTK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.6, ALogP 4.65, HBA 7, HBD 5, PSA 159.33, QED 0.23
Compound (SMILES): CCNc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: DKSGJHUZOLTNAI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.62, ALogP 5.04, HBA 7, HBD 5, PSA 159.33, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using spectrozyme tissue plasminogen activator as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): C=Cc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: RDEWVVNVZDTDJG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.59, ALogP 5.25, HBA 6, HBD 4, PSA 147.3, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: AMJCTDBATIKENQ-YRDFTBLNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 448.38, ALogP -0.4, HBA 11, HBD 7, PSA 186.37, QED 0.24
Compound (SMILES): O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1
InChIKey: KJIWCKSQHHNTTL-CTAUWVKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.4, ALogP -1.22, HBA 11, HBD 7, PSA 186.37, QED 0.29
Compound (SMILES): N=C(N)c1cccc(COc2c(I)cc(C(=N)N)cc2I)c1
InChIKey: ZAAHTBXZLPVJBH-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.11, ALogP 3.04, HBA 3, HBD 4, PSA 108.97, QED 0.28
Compound (SMILES): N=C(N)c1ccc(COc2cccc(C(=N)N)c2)cc1
InChIKey: NBSSRCDXIQXUCE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.32, ALogP 1.83, HBA 3, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): N=C(N)c1ccc(COc2ccc(C(=N)N)cc2Br)cc1
InChIKey: RVNKEBUWRSWLSV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.22, ALogP 2.6, HBA 3, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): N=C(N)c1ccc(COc2ccc(C(=N)N)cc2I)cc1
InChIKey: SGJKGZYNSKMOEM-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.22, ALogP 2.44, HBA 3, HBD 4, PSA 108.97, QED 0.36
Compound (SMILES): N=C(N)c1cccc(COc2ccc(C(=N)N)cc2Br)c1
InChIKey: HPRNTQXDAPWBQQ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.22, ALogP 2.6, HBA 3, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): N=C(N)c1cccc(COc2c(Cl)cc(C(=N)N)cc2Cl)c1
InChIKey: JKKIERMWSKMLGH-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.21, ALogP 3.14, HBA 3, HBD 4, PSA 108.97, QED 0.5
Compound (SMILES): N=C(N)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIKey: LGHOAFALOUHBGJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.17, ALogP 3.06, HBA 4, HBD 2, PSA 102.24, QED 0.27
Compound (SMILES): N=C(N)c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
InChIKey: BXRFHMBBGCZJBW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.07, ALogP 3.67, HBA 4, HBD 2, PSA 102.24, QED 0.21
Compound (SMILES): N=C(N)c1ccc(COc2ccccc2)cc1
InChIKey: PWIUJBQMPRRSIX-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 226.28, ALogP 2.55, HBA 2, HBD 2, PSA 59.1, QED 0.62
Compound (SMILES): N=C(N)c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NBOXYLFKMFGYGL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: AIHOQFFRTZKUNW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 260.72, ALogP 3.2, HBA 2, HBD 2, PSA 59.1, QED 0.66
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=N)N)cc2)cc1
InChIKey: QEPYADROJWIKHN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.36, ALogP 3.67, HBA 2, HBD 2, PSA 59.1, QED 0.64