lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nn(CC/N=C(\S)Nc3ccc(Br)cn3)nc2cc1C
InChIKey: VHHBIUGQQVIUQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.33, ALogP 3.6, HBA 5, HBD 2, PSA 67.99, QED 0.4
Compound (SMILES): S=C(NCCn1nc2ccccc2n1)Nc1ccc(Br)cn1
InChIKey: OAGVOXBBBCESFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.27, ALogP 2.58, HBA 5, HBD 2, PSA 67.66, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C(\S)Nc3ccc(Br)cn3)c2c1
InChIKey: ZEJLSIOKNOUHSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.32, ALogP 4.27, HBA 3, HBD 3, PSA 62.3, QED 0.34
Compound (SMILES): Cc1ccc(CNCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1.O=C(O)C(=O)O
InChIKey: LDFZGDKKDIZMIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 360.48, ALogP 2.85, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cccs2)CC1
InChIKey: LITPRQCZKYZWLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: YSLWZIPXUKUGDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 344.48, ALogP 3.47, HBA 5, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc(CNCC2CCc3ccc(O)cc3O2)cc1
InChIKey: BQXSZWOFZDBFBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 285.34, ALogP 2.58, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): Nc1cccc(OCCCNCC2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): c1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIKey: MAZMHPQDNYKCOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 234.3, ALogP 3.52, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2nc(C(F)(F)F)cs2)c1Cl
InChIKey: LZVOJINPOXPCMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.88, ALogP 5.29, HBA 4, HBD 2, PSA 46.51, QED 0.28
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1ccsc1
InChIKey: AEEDQVJYSPEPSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.49, ALogP 4.3, HBA 4, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C(NC1CC1)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ZUHXBQBLHMWREE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 358.4, ALogP 4.58, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CO/N=C/[C@H]1CN2CC[C@H]1C2
InChIKey: IQCCZGULZZAZRT-JMJMLWOWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 154.21, ALogP 0.57, HBA 3, HBD 0, PSA 24.83, QED 0.43
Compound (SMILES): CO/N=C(\C#N)C12CCCN(CC1)C2
InChIKey: WJIDIDMJHVMZSA-FMIVXFBMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB)radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 193.25, ALogP 1, HBA 4, HBD 0, PSA 48.62, QED 0.49
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: BKHOZXQSWUVULC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.55, ALogP 5.45, HBA 4, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1
InChIKey: IIWGHTTYGJACPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.56, ALogP 6.11, HBA 5, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccsc2)CC1
InChIKey: SJDOWHACSUFKQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: PXJRWPJLTNUQTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: MKCNVRNKIVAEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: BMCJIJVSZOIIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccsc2)CC1
InChIKey: TUKPFOLZAUJUKD-KNTRCKAVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 345.47, ALogP 3.15, HBA 6, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2cccnc2-n2cccc21
InChIKey: KWIRXYGAYVTROX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.43, ALogP 4.57, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: RQNONIVDXRQTQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: UMDZTWFRNJDGSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.28, ALogP 3.8, HBA 4, HBD 2, PSA 70.3, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccsc2)CC1
InChIKey: REUOHKJICOUHLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OSWCBMIHTMACBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.44, ALogP 2.85, HBA 6, HBD 1, PSA 79.08, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WZVIUKBSLYMFSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.42, ALogP 3, HBA 6, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): S=C(NCCC1=NC2C=CC=CC2N1)Nc1ccc(Br)cn1
InChIKey: KUNGOWDLUVFODX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.3, ALogP 2.39, HBA 4, HBD 3, PSA 61.34, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccsc2)CC1
InChIKey: WQAAOVBGEWCQHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.58, ALogP 4.82, HBA 7, HBD 0, PSA 43.4, QED 0.49
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YMXILHSRXXPJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.56, ALogP 6.06, HBA 5, HBD 0, PSA 34.17, QED 0.36
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3c[nH]cn3)=CCC12
InChIKey: YFXHASVNZFBIDX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
InChIKey: BLUAFEHZUWYNDE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: HDMIEYWFCFYJJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.83, ALogP 2.32, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: JXMRBOOZUWPZPG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.3, ALogP 3.03, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)N1CCC1
InChIKey: SRKZOWMKFZJRPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.7, QED 0.68
Compound (SMILES): CN1CCN(C(=O)OC2=C(c3ccccc3)Oc3ccccc3-n3cccc32)CC1
InChIKey: VHPGHALYSSHBTF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 4.08, HBA 5, HBD 0, PSA 46.94, QED 0.65
Compound (SMILES): CNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: AQEQDRMOPNZVGH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 332.36, ALogP 4.05, HBA 4, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): C/C(=N/O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: ACDJOQACBODKNC-XKZIYDEJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 4.9, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: QUMFNBUYHPAERD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.92, ALogP 4.74, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: LKSRGMMIWINIRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.47, ALogP 3.79, HBA 4, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KHBBXDUMTOKHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.63, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: LLNFVVXSTGRSIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.54, ALogP 4.61, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: GBDIJVHQBLKFLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.52, ALogP 4.76, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(C)s2)CC1
InChIKey: IMZCHCXDRQUXNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 346.5, ALogP 3.31, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccn3)CC2)c2ccccc2)cc1
InChIKey: BFUZKYZYAVZLHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.5, ALogP 5.43, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: QZNPFNGTMMEWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 297.4, ALogP 2.33, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: BQRNMHGSNMYICH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.39, ALogP 2.48, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-JZGIUJARSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1OC
InChIKey: BUKTZZDIPVJPGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.3, ALogP 3.94, HBA 4, HBD 2, PSA 55.74, QED 0.43
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: ZSZWKTOHWQELQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.81, ALogP 3.01, HBA 3, HBD 2, PSA 42.21, QED 0.52
Compound (SMILES): COc1ccc(C(O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: OKSIZZBSWZAKPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.47, ALogP 2.95, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: Inhibitory concentration against Plasmodium falciparum glutathione reductase
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): CN(C)c1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)c(F)c1C#N
InChIKey: ATPNNLDEQIZTCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.33, ALogP 3.86, HBA 4, HBD 2, PSA 64.31, QED 0.44
Compound (SMILES): COc1ccc(F)c(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: YWRMGNFFDSLFNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.26, ALogP 4.07, HBA 3, HBD 2, PSA 46.51, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@]3(C)Cl
InChIKey: PPKSCHXFPJKNHD-BCRJPVCJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.9, ALogP 4.24, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WKVGPQBRJBFDSN-ZEQRLZLVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 531.64, ALogP 4.16, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: UIQCNEYBEDSLMK-UNMCSNQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 514.54, ALogP 3.63, HBA 7, HBD 3, PSA 134, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3Cc3nccs3)cc2)c2ccccc2n1
InChIKey: RNWQPFKNMGJQAE-OZXSUGGESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 531.64, ALogP 4.3, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3CC3CC3)cc2)c2ccccc2n1
InChIKey: XORDSICOUVZNCB-AHWVRZQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: LFIAVEOALIPIMK-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: In vitro inhibition of human Glutathione Reductase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.33, ALogP 3.12, HBA 4, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): CCN1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ODDGTPKMNMBICU-UPVQGACJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.55, ALogP 3.67, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NCLLHIIDGKNHRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JNLVNYQWIZOKGL-UNMCSNQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 434.5, ALogP 2.93, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ZWOVBVVGJSVBEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DTKRCIBCJDXQMT-FPOVZHCZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: PTLFMGDNZYQISN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.25, ALogP 3.99, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: GKFPROVOIQKYTO-UZLBHIALSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.63, ALogP 3.05, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DWPJTZNVLPANSJ-FPOVZHCZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 530.5, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 2.1 M of FMS
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1384.52
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccc3ncccc3c2)cc1
InChIKey: JFZMYYGJKATRJG-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 413.48, ALogP 3.88, HBA 4, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccc3ncccc3c2)cc1
InChIKey: SAHHDJPYSWCBQK-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki  1079 nM (pChEMBL 5.9670000076293945)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: CTQQHSLVVFZJEY-OALUTQOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccncc2)cc1
InChIKey: RSQQVXDXQWIKTP-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 355.39, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(C)s2)CC1
InChIKey: GKFAMQWFMFWCRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 344.48, ALogP 3.46, HBA 5, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: ATWJQYZJOYHFBK-DYTRJAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 339.44, ALogP 3.09, HBA 5, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: HWWUSFMLISZBRB-GOTSBHOMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for its binding affinity against the enzyme Tissue plasminogen activator
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.2, ALogP 2.37, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIKey: XDKMLHUPRBBCGK-PTNGSMBKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its binding affinity against the enzyme alpha-chymotrypsin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.3, ALogP 3.1, HBA 4, HBD 4, PSA 117.3, QED 0.23
Compound (SMILES): CCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: KPYJFQDJNXSVFL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 346.39, ALogP 4.44, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BWLSCOHOGMFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.53, ALogP 4.55, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.89, ALogP 2.55, HBA 6, HBD 1, PSA 89.69, QED 0.42
Compound (SMILES): N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: LIYNCRHQGJVEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.78, ALogP 2.73, HBA 4, HBD 2, PSA 73.88, QED 0.85
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: GHCHMYSZZHTHJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 3.91, HBA 5, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): C=C1CC(c2ccc(NC(=N)N)cc2)CC(=O)O1
InChIKey: SWYRXMRIDBKUGK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 245.28, ALogP 1.93, HBA 3, HBD 3, PSA 88.2, QED 0.42
Compound (SMILES): C=C1CC(c2ccc(NC(=N)N)cc2)C(NC(=O)c2ccccc2)C(=O)O1
InChIKey: DAGLKJZKVSWYJY-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its binding affinity against the enzyme alpha-chymotrypsin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.41, ALogP 2.33, HBA 4, HBD 4, PSA 117.3, QED 0.38
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.48, ALogP 3.96, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c1C#N
InChIKey: DPORODINTNAGAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.83, ALogP 3.69, HBA 4, HBD 2, PSA 70.3, QED 0.48
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: WUIQAMHNESRRCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.5, ALogP 4.44, HBA 5, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCOc1ccc(Cl)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1F
InChIKey: DRSFMMJLALGGQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.75, ALogP 4.98, HBA 3, HBD 2, PSA 46.51, QED 0.38
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: PPTCTUGJBXRBCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.96, ALogP 4.96, HBA 5, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SPGOMUBILYCQFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 3.1, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: NVIJFOMRABGFQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: DCVWTZSLJPJYFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.41, ALogP 2.84, HBA 5, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PXLNNXUUFHRPRE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 479.5, ALogP 3.99, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOYAQHRLQPUEKB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.48, ALogP 3.8, HBA 9, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: WIAJLSSJTOJBIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.51, ALogP 5.95, HBA 5, HBD 0, PSA 58.85, QED 0.29
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: QYBJCLDZOWCVDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.4, ALogP 2.99, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: XDJFULURKYWPBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.5, ALogP 4.09, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity at 5-hydroxytryptamine 1D receptor from calf caudate using [3H]5-HT as radioligand (For sumatriptan = Ki(nM)-12+/-1.9)
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKFUMWBMSCFOSW-ZEQRLZLVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 476.58, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: ISBLSCGDCSQHLM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.5, ALogP 5.99, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: LPICDXCDOPBKBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(Cl)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLXWFRMECZGHPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BEACRNXDXGMHKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Nc1ncc(Cc2cccc(OC3CCCCO3)c2)c(N)n1
InChIKey: CRNNZXXXIAOSKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.36, ALogP 2.14, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: DSJNSMNLGNQEBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.53, ALogP 4.38, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIKey: XTXDJNFPMDIHOD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: WXBITLRZKLGBHW-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 423.3, ALogP 4.43, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: IKJVWZDFWJUWCD-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 405.45, ALogP 3.67, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: YPQOOYZVTZBYNN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.48, ALogP 5.27, HBA 4, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: WZWXQYMNPGQPHX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.46, ALogP 5.02, HBA 4, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PYZZBYJLLRVFDM-OALUTQOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 368.43, ALogP 3.52, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: VLXGWLLECQNRLI-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki  675 nM (pChEMBL 6.171000003814697)
Descriptors: MW 339.4, ALogP 2.53, HBA 4, HBD 3, PSA 91.32, QED 0.58