lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(-c2cnc3ccccc3c2)c1
InChIKey: TYVWGQYBWPFUKK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LFKQSJNCVRGFCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: RCLSGLJLLLRQJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: XBTOAGKXNKAIIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 320.48, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): c1ccc2nc(N3CCN(C4CCCC4)CC3)ccc2c1
InChIKey: JGCMOVVEQUHZRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 281.4, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): c1ccc2nc(N3CCN4CCCC[C@@H]4C3)ccc2c1
InChIKey: XSEBHCNVSJIJOI-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.38, ALogP 2.91, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)s1
InChIKey: RNWSTVKLOPFKBR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 206.23, ALogP 2.72, HBA 4, HBD 0, PSA 56.03, QED 0.56
Compound (SMILES): c1cncc(-c2ccsc2)c1
InChIKey: FQCXYANVLWAPNK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2c[nH]cn2)c1
InChIKey: YFOKBFRTGLSZLU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation by measuring inactivation constant at 0.7 to 10 times IC50 in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system by fluorometry
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1nc(-c2cccnc2)c[nH]1
InChIKey: CRTCNWBTASZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cc(F)cc(F)c3)ccc2o1
InChIKey: JSFFTMNTWAMSKS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 369.41, ALogP 4.97, HBA 3, HBD 0, PSA 33.45, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3)ccc2o1
InChIKey: PDVKXZUSXVGYMI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 333.43, ALogP 4.69, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: QDCUYFUPXSPBMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 322.45, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C#N)c3)ccc2o1
InChIKey: WWEXCCZITRBBJR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Fc1ccc(-c2ccsc2)cn1
InChIKey: UJFDLQZAPFUWOD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 179.22, ALogP 2.95, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc(-c2ccsc2)cn1
InChIKey: SZZPJMXTZGLMHG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 191.25, ALogP 2.82, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: UXTFWAJYDNDQIT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition constant for Acetylcholinesterase
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 638.88, ALogP 7, HBA 6, HBD 5, PSA 104.9, QED 0.04
Compound (SMILES): COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: SUIMARUJTPHLCU-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition constant for Acetylcholinesterase
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 605.85, ALogP 5.94, HBA 6, HBD 3, PSA 83.66, QED 0.06
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCc1ccccc1
InChIKey: ORVKVXDJIHVRSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.42, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FLYCCQRIADFTOH-RHIYSSTNSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1728.99
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCPUCPVVFQIWRA-BEXWAHHISA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1679.91
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: XVHYFABBPDIZAN-DRXBSEAFSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1614.83
Compound (SMILES): O=C(CN1CCCCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: YSDROGRUJBHEBM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.46, ALogP 2.28, HBA 7, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC
InChIKey: XPTCORXIXMSWEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 485.87, ALogP 6.62, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2o1
InChIKey: POAWKGPFNHDXRG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)c2cc1OC
InChIKey: HJSPWWLBAHRSAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): Clc1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1
InChIKey: UHKZBUYMQGXDPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.79, ALogP 3.17, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)s1
InChIKey: HRTKQHILWNVFIX-KPKJPENVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 204.25, ALogP 2.62, HBA 4, HBD 1, PSA 45.48, QED 0.46
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-KPKJPENVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): O/N=C\c1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-GHXNOFRVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: AZWATKGVDUSMSO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 347.46, ALogP 5.33, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: YANFQSPNBDHUOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 347.46, ALogP 5, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: ZGSUVVWUSJSBAJ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 363.46, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): Clc1ccc2ccc(N3CCN(C4CC4)CC3)nc2c1
InChIKey: CFOXJWIKXFREEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.79, ALogP 3.17, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Brc1cncc(-c2ccsc2)c1
InChIKey: IYAGRWHFCHXMGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.13, ALogP 3.57, HBA 2, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): Cc1cscc1-c1cccnc1
InChIKey: RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cscc1-c1ccc(F)nc1
InChIKey: KEERDUCTIKTUOE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=C1c2ccccc2OCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ODWZSCLUZWGCOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.45, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=c1c(CN2CCC(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: WZWRAAKVOATXPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(C)(C)O)c3)ccc2o1
InChIKey: CIPPJHOVCBGSOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 363.5, ALogP 5.35, HBA 3, HBD 1, PSA 36.61, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c2cc1OC
InChIKey: URESLPMFUBHALD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 449.89, ALogP 6.34, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: CXIPMENSBSJLHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1
InChIKey: WRJKIXYAASDVFO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3F)c2cc1OC
InChIKey: NZYLXYBIWNIAGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: CCDMRUKANUNSOS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.7, ALogP 6.97, HBA 5, HBD 2, PSA 70.15, QED 0.15
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: WRJTZUWGNKJTID-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1
InChIKey: ITGDBUIAXWXUNV-CYXNTTPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-CGBRIMPHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
InChIKey: VYEGWKYQXSFSSO-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.7, ALogP 1.54, HBA 8, HBD 5, PSA 176.03, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: NWSGQGNPAITUCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 398.25, ALogP 5.43, HBA 3, HBD 2, PSA 81, QED 0.48
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIKey: WQCJFMKHZOFRAR-WWNPGLIZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin; NT=Not determined
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 535.72, ALogP 2.2, HBA 6, HBD 4, PSA 138.73, QED 0.16
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ROBNYGIENQUWRE-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 577.71, ALogP 1.76, HBA 7, HBD 4, PSA 172.87, QED 0.11
Compound (SMILES): c1ccc2c(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: LEWUCBWUGAIBAD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 491.72, ALogP 8.54, HBA 3, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): CCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIKey: LPKAGHKXANUXHY-FQRLBTLJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.7, ALogP 0.86, HBA 9, HBD 4, PSA 182.1, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1cc2ccccc2s1
InChIKey: KVEKZKVOVRZPMP-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 548.71, ALogP 2.44, HBA 6, HBD 4, PSA 142.91, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-VSKRKVRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[C@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-DFXJHMEVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
InChIKey: AHPOLLQLTFYHDQ-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 567.69, ALogP 1.98, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1Cl
InChIKey: OWOPCMLGEOLRDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.83, ALogP 5.08, HBA 3, HBD 2, PSA 81, QED 0.52
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: CMWOTYZIHHRJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.8, ALogP 5.79, HBA 3, HBD 2, PSA 81, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIKey: WQCJFMKHZOFRAR-MZYLBHOOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin; Not determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 535.72, ALogP 2.2, HBA 6, HBD 4, PSA 138.73, QED 0.16
Compound (SMILES): C[C@@](N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: PSMQXPWUXHJZAF-YKEXGYIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.7, ALogP 1.97, HBA 7, HBD 4, PSA 169.79, QED 0.12
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: IIQODJRESHGVGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 524.78, ALogP 7.46, HBA 5, HBD 1, PSA 41.05, QED 0.17
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
InChIKey: PACZQPQCHDGDJM-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.73, ALogP 1.56, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2s1
InChIKey: FDMCANZBBDCMIJ-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.69, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: NECDJQNRWSICKG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: XZUXATAIZFXMEK-IZWFHCBGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 535.67, ALogP 1.58, HBA 7, HBD 4, PSA 169.79, QED 0.12
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1
InChIKey: QZSLXLIHMHHPBJ-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 599.76, ALogP 2.23, HBA 8, HBD 6, PSA 190.6, QED 0.08
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: CWBJELZFIFDKMX-ZNMHDLEPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 625.8, ALogP 3.43, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
InChIKey: JOZFYQFQVKXWOD-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.73, ALogP 1.33, HBA 8, HBD 5, PSA 176.03, QED 0.09
Compound (SMILES): O=C(Nc1nccs1)c1cscn1
InChIKey: HAODSJCJLHAVEW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 211.27, ALogP 1.85, HBA 5, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: AUZDFHZZRBZEPU-JCYRPKCISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 437.6, ALogP 5.77, HBA 2, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-FSIIMWSLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibitory concentration against rat intestinal maltase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN1CCC(=Cc2c[nH]cn2)CC1
InChIKey: QLBRKVWXZLTJGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 177.25, ALogP 1.52, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: KVRYTKBSTLSXKC-XFXZXTDPSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CCN1CCC(Cc2c[nH]cn2)CC1
InChIKey: JSGQEKDMZYNEIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 193.29, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: QWAFSKBCSGIDRF-WQLSENKSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: UKGNFGQNYLRGJL-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): CCN1CCC(CCc2c[nH]cn2)CC1
InChIKey: QWJFDDXRCODOFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 207.32, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: HVRLSDXXVKSVBR-UKTHLTGXSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CC(=O)c1cccc(NC(=O)NN2CCCCC2Cc2ccc(F)cc2)c1
InChIKey: SOEZEWJTMGDYDZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.44, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIKey: JRTPYDSQVTWARE-VDZZXDNDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.72, ALogP 2.18, HBA 7, HBD 4, PSA 155.8, QED 0.15
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-BGPJRJDNSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory concentration against alpha-mannosidase of jack bean
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-OMMKOOBNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 by HPLC
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIKey: BBMSXOFCPWEDJA-SMIHKQSGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 535.71, ALogP 3.18, HBA 7, HBD 3, PSA 103.43, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: WWCDUCXBCODJGF-WRALFONMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.58, ALogP 5.46, HBA 2, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIKey: XNPQCHOSZVJBHP-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 593.71, ALogP 1.54, HBA 8, HBD 5, PSA 193.1, QED 0.08
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIKey: DMDYYBQUPZKWGZ-JLKZEPNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 625.82, ALogP 3.02, HBA 8, HBD 3, PSA 151.56, QED 0.28
Compound (SMILES): Cc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1
InChIKey: URLAUDJYECFULL-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 626.83, ALogP 4.77, HBA 6, HBD 3, PSA 143.77, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nc2ccccc2s1
InChIKey: MDBXQFDKFPPSHT-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 613.77, ALogP 1.73, HBA 8, HBD 5, PSA 187.44, QED 0.08
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIKey: GHKISGDRQRSCII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: YNISABCZVZTKQA-GPHUSYHNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1068.09
Compound (SMILES): CNC1(C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CCCCC1
InChIKey: PGNYFNNGKFDODI-GGYWPGCISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.7, ALogP 1.93, HBA 7, HBD 4, PSA 155.8, QED 0.16
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibitory concentration against bovine alpha-L-fucosidase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COc1cccc2c1/C(=C/c1cccnc1)CC2
InChIKey: VTCRFWNOJMKNRS-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2n1C
InChIKey: QMYCSIPHSWKVGL-MKXPUETBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.68, ALogP 1.12, HBA 7, HBD 4, PSA 160.73, QED 0.11
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-ZXXMMSQZSA-N
Target: Cytosolic beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H227
Assay: Inhibitory concentration against beta-glucosidase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-UNTFVMJOSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZEDMSBVBKUUZHF-LOACHALJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CN1CCC(CCc2c[nH]cn2)CC1
InChIKey: HYCFLORUENSVSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 193.29, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)NC2CCCCC2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: FSIZZJSQRKUBMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.61, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): C(=C1\CCc2ccccc21)\c1ccncc1
InChIKey: ZHGWOEHABOMOSV-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): C(=C1/CCc2ccccc21)\c1ccncc1
InChIKey: ZHGWOEHABOMOSV-KAMYIIQDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2o1
InChIKey: DSRYOPYBUYZKDD-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.63, ALogP 1.37, HBA 7, HBD 4, PSA 168.94, QED 0.12
Compound (SMILES): CN1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIAVPENCSGKVQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 179.27, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1ccncc1
InChIKey: WCNFIMZYZJWWCJ-NTCAYCPXSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)c1nc2ccccc2s1
InChIKey: WMRKAKWLHJNCKA-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 665.8, ALogP 1.71, HBA 9, HBD 6, PSA 207.67, QED 0.05
Compound (SMILES): Nc1scnc1C(=O)Nc1nccs1
InChIKey: WGSXVTSFSNSLTD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 226.29, ALogP 1.43, HBA 6, HBD 2, PSA 80.9, QED 0.81
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: KVRYTKBSTLSXKC-FMIVXFBMSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: WMMBZXCCUPOIDM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.4, ALogP 3.2, HBA 7, HBD 2, PSA 93.21, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: PXXLKRIIKURDBT-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C\c1ccncc1
InChIKey: WWXHXACFBISQTE-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(c(O)c21)OCO3
InChIKey: LZAZURSABQIKGB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.26, ALogP -1.29, HBA 7, HBD 5, PSA 128.48, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)NCc2ccco2)cc(C(=O)NCc2ccco2)c1
InChIKey: CTXJMGMFLSIKRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.45, ALogP 3.26, HBA 6, HBD 3, PSA 126.72, QED 0.36