lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JXMMSBGBIKHJSP-HGPDSQILSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.35, ALogP -2.11, HBA 7, HBD 7, PSA 133.41, QED 0.33
Compound (SMILES): O=c1cccc2n1C[C@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-RKDXNWHRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.25, ALogP 0.55, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-AWCPWCJTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccs1
InChIKey: QRMITMXJSQXKJS-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.32, ALogP 3.65, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: QHLPBROOPYRICN-DXWMBZBASA-D
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1756.82
Compound (SMILES): Cc1cc(/N=C/c2c(CO)cnc(C)c2[O-])c(/N=C/c2c(C[O-])cnc(C)c2O)cc1C.[Zn+2]
InChIKey: VRTPCGKOASEXHN-VFOBFDCPSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.5, ALogP 3.61, HBA 8, HBD 4, PSA 131.42, QED 0.44
Compound (SMILES): O=S(=O)(O)c1ccc([O-])c2ncccc12.O=S(=O)(O)c1ccc([O-])c2ncccc12.[Zn+2]
InChIKey: RRMHYLZMKFYSRT-UHFFFAOYSA-L
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO
InChIKey: ILMNSCQOSGKTNZ-NKWVEPMBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0, was determined after heating to 100 degrees celsius
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.23, ALogP -1.32, HBA 9, HBD 2, PSA 133.22, QED 0.61
Compound (SMILES): C=CCN1CCN([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1
InChIKey: BYUQJNUSTSPWIV-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): CCSCCCCC(c1ccc(O)cc1)C(C)(CC)c1ccc(O)cc1
InChIKey: JCDRAYIOBFSNHU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.57, ALogP 6.47, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): COCCCN1CCC([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6Cl)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: ZRTDGPKHIJCQNA-PGWJBFNOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.21, ALogP 6.68, HBA 8, HBD 2, PSA 110.77, QED 0.18
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: OBDZFXLPCBGQSA-LSNLESRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.71, ALogP 5.62, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)CC(=O)N23)cc1
InChIKey: SVKSSWZXLVXEJI-SUHMBNCMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.61, ALogP 4.12, HBA 5, HBD 1, PSA 84.1, QED 0.39
Compound (SMILES): CC1=C(C(N)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
InChIKey: YAELWIUOZJJGJT-WBMJQRKESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.4, ALogP 0.39, HBA 4, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=NC=NC2)NC1=O
InChIKey: HSZNKTZWJAXWMX-MFVUMRCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1024.2
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: YMEXHIACKAXZLZ-QNOWPQSNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1082.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MCIUMEGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1096.3
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: LHCIROHUTQLZCZ-UAHBXPJSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=2)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1035.26
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-WHJDYOKUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=5)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1161.16
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([125I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-LPZFYQIUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1161.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: YFIRAPWYJSMMON-IWHXLGKZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1337.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-KYFADEEDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1419.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: GBONBLHJMVUBSJ-SAQZUZQPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 4757.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@@H](N)Cc2ccccc2)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IEXZCRCUTXWIOG-YQYNHZONSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1278.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2cccc3ccccc23)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: MNFGRPPMYAFNSV-IBDPFQGXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1342.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: ILERMKZJLBCCNH-UOLJLTGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound is tested in vitro in guinea pig ileum (GPI) assay mediated by Opioid receptor mu 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 754.84, ALogP -1.91, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2ccccc2)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XXARYYWOYVMQSN-FCQXEEHASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1292.6
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GOOXAJDRVIJMCU-MVSSKFOASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1131.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: LVRVABPNVHYXRT-ZDDRDDBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 2699.09
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)O
InChIKey: RILFYUXURMDFOY-WMIMKTLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 647.82, ALogP 0.58, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VYTCDVWNUIRJEU-MFVUMRCOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1042.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYMKJUIWSQVJBP-BBACVFHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 892.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 752.92, ALogP 1.52, HBA 7, HBD 8, PSA 230.4, QED 0.06
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-CIHBEKIGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1232.4
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-VNBGXTEXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1232.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS2=CCc3ccccc32)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GLQUJDMFPFAZMJ-NOAAHOMQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1234.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C2Cc3ccccc3C2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C2Cc3ccccc3C2)NC1=O
InChIKey: FAMQXQOPQVDHKC-CLWHMPLQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 1052.34
Compound (SMILES): CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XHRQRPAREJIIQE-HZXLWUIWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1263.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: MRMBHOZOMKXPQM-FYKKICHLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1248.01
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1
InChIKey: DJKCPKPJLASOTQ-WOOCHGRWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1266.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-FYKKICHLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1231.56
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-YHPGVGJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1231.56
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: DRRZOHRPEXLSPD-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 2023.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PAYBLKYPEZHEQC-WOSAKMDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1474.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RLPFKKCEQVABBW-WGCJGFSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1435.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZGEZENMQCHYYOS-JRAGJKLTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1564.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MAGOLJWDWUGTHL-HPRGOQFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1603.9
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: HOHGNWXRMOTGET-IMJQSTHTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1508.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: RMRDWWFGHSBDRE-FHWLQOOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.55, ALogP -0.39, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZXRMYKJEEMKDBR-IHPCNDPISA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: OTTJZKCAGFGFNW-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.52, ALogP 0.49, HBA 5, HBD 4, PSA 130.39, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FVYMUBVDOSCORG-HJWJTTGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CRVFSZJBXPGLOQ-HJWJTTGWSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JTGHAZICFSZUOB-UFYCRDLUSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZBVOKNNZQMOXNA-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: VTOGQBLCPOHMEG-JYJNAYRXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP -0.58, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: WBCDJYUJONNYJF-IHPCNDPISA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NTZRMRSXUCHMMO-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against rat kappa-opioid receptor expressed in CHO cells was determined by competitive inhibition of 2 nM [3H]-U 69593
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 0.62, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-WCUCWRMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki > 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTWJVJLUILVCBM-YGXYGYJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 781.92, ALogP -0.01, HBA 8, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-ZONMGXSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki > 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-IOYWDZNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki = 122.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: DDTJSOSCYDYAQU-IZPQXISASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1638.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: VPNQIIMDVOMZBR-OEXSPJJJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): CC(C)(O)[C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: RYEFFICCPKWYML-LYJIFTPRSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.3, ALogP -0.87, HBA 7, HBD 2, PSA 105.59, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@]3(C[C@]3(O)[C@H]6CN7C[C@H](C)CC[C@H]7[C@](C)(O)[C@]6(O)[C@H](O)C[C@]53O)O[C@]24O)cc1OC
InChIKey: FVECELJHCSPHKY-CJVSFYEVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 673.8, ALogP 1.36, HBA 12, HBD 6, PSA 178.61, QED 0.25
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-KRWOLQFUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@]34O
InChIKey: NMDDWSIRDRACCC-WFMZVRPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 1.57, HBA 5, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPMGWWDLRVLVTO-LPCXYAROSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 2518.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FYQSINZSEYBXAC-JHVPVJJZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 2491.99
Compound (SMILES): C[C@]1([C@H](N)C(=O)O)CC[C@H]1C(=O)O
InChIKey: FFMDBPCCMUXCED-UUEMRFSQSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNS(=O)(=O)C(F)(F)F)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: NDSNEDZTXHWRDJ-AWZWVWSRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 640.54
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: XJWJKVWELFSXSN-LXHPTIOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 551.67, ALogP -0.31, HBA 13, HBD 7, PSA 269.9, QED 0.16
Compound (SMILES): CNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: LOFJLBDIJJLJFZ-BTJSNGRKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 531.25, ALogP -0.51, HBA 13, HBD 7, PSA 255.91, QED 0.2
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CO)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MTEQHLOAHWLAMX-AWZWVWSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 509.46
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(COCc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: KXVNPJHKDAQTEB-VTFYTQQRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 599.59
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: FMEJXWSFZAAYQP-REPUODOGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 605.59
Compound (SMILES): CC(C)C(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ZSGGXQZFQUHUPY-IKNSMAACSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 578.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc([N+](=O)[O-])c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: LUIHVBZVTGABOO-XFESLMRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 600.53
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc(N)c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: DBDHBRMINWBPKY-XFESLMRKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.55
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PTJNGQGAFPGNOH-LHAUQXRRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 493.46
Compound (SMILES): CSCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PEWZOLRZXLOXMI-BMILHVPESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 539.56
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)cc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: UGKVIJMVQRJDEZ-OZJCNNKCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 531.51
Compound (SMILES): CC(C)(C)OC(=O)CCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UPQDIVVNVJRVNI-SFZNBDKLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 607.61
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: YGFPUJVRQHFEHN-QOUWVLLXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 565.69, ALogP 0.15, HBA 13, HBD 7, PSA 255.91, QED 0.16
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CS(C)(=O)=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: QOLVMRURXPRFJX-BMILHVPESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 571.55
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CCC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CEXXVNUPCUBEML-QLJXJWLFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.5
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(Cc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: OFGYDRFDYOFDAH-KAGPHYKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 569.56
Compound (SMILES): CCCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: IJPKHEGDEHMVNS-UMWNSNATSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 521.52
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4cccc([N+](=O)[O-])c4)O[C@@]3(C)[C@H]1C2
InChIKey: XXDNJRMCHPIHOV-NYQCOFSNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: PCUFEQVMXQHWBV-DDUQIEEJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 537.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4[N+](=O)[O-])O[C@@]3(C)[C@H]1C2
InChIKey: YELLYQPFWRBWSX-NYQCOFSNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MURLAVKNQRRIBB-UMWNSNATSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.5
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: RPDDICVPGCXVNP-WJKNNABDSA-M
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to Prostanoid EP4 receptor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.55, ALogP 6.11, HBA 5, HBD 1, PSA 85.09, QED 0.31
Compound (SMILES): CC(C)(C)CC(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UZMQVFWUMDZRLA-SFZNBDKLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 606.62
Compound (SMILES): C[S+]([O-])Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: OCGKHKOQHRZKIM-BXGSKYBCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 555.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: PPKIGEMCDOLKEY-WNBXQTLISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1863.12
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: JZLJBDZTYASOTL-SXHFVNFZSA-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 361.46, ALogP 2.76, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): COC(=O)Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ONNPVMQMNAGBTO-QLJXJWLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 551.5
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIKey: HVNYVUGRQSRESO-PQNSTXIBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.55, ALogP 1.36, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNC=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MWJAQZALXIOOQS-BMILHVPESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.49
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O
InChIKey: SDZRWUKZFQQKKV-DOTFESBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.63, ALogP 2.92, HBA 6, HBD 3, PSA 112.93, QED 0.43