lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3ccc(Cl)c(Cl)c3)cccc12
InChIKey: VDDOYZHUPMVKNZ-ONTIZHBOSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.37, ALogP 7.15, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: IJCLLFSQOMIXGM-JCGRVDTESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 8.79, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: FCRYRXHPYYDEHM-KLJDGLGGSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 9.06, HBA 1, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IAOFKRFVYOFYTI-KEQPWATNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 after 30 mins by surface plasmon resonance spectroscopy
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1427.58
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(C)(=O)=O
InChIKey: CPSMRACROQFVFP-ZOBUZTSGSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 398.37, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: GZMCRXQGKJRDGQ-ONTIZHBOSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.43, ALogP 6.18, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: SZBSPSRPLBIUIJ-UVHRDVFNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Binding affinity to JMJD2E (unknown origin)
Measurement: Kd = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 890.04, ALogP 3.08, HBA 12, HBD 8, PSA 286.97, QED 0.02
Compound (SMILES): O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIKey: DZJWVPHWQSPJDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 68.13 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.26, ALogP 4.5, HBA 2, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(F)cccc3OC)cnc2[nH]1
InChIKey: FCDMJPPRJSFFRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 381.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.31, ALogP 2.75, HBA 5, HBD 2, PSA 93.31, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: OEYPDGZCSFPTBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 374.19, ALogP 3.36, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
InChIKey: RKKFQJXGAQWHBZ-YVLHZVERSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 847.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.87, ALogP 4.1, HBA 6, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: CYOZJGAFKCEXBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 21.81 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.33, ALogP 3.26, HBA 4, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCCC4)c3)ccc12
InChIKey: NXEVMWHFSSQBGY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CC(=O)O
InChIKey: HMHPAFJEDLYRGO-DZSWIPIPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-Quisqualate from human mGluR5 receptor expressed in HEK cells
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1
InChIKey: OYYKGCKVVURSQO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.53, ALogP 3.87, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: IWAGHIAOERSNDT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.38, ALogP 3.19, HBA 5, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1
InChIKey: XFBZAGGLERWKQC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of C-terminal 6His-tagged HDAC10 (unknown origin) (632 to 669 residues) expressed in baculovirus infected Sf9 insect cells incubated for 17 hrs in presence of FAM-labeled acetylated peptide substrate by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UXMAYVMTBZDBGV-MZBLVXSRSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 662.85, ALogP 1.19, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)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)NC1=O
InChIKey: MGPPGHOYFKVPCB-YIZWONDUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 983.14, ALogP -0.83, HBA 11, HBD 13, PSA 375.89, QED 0.04
Compound (SMILES): O=C(CC(=O)c1c[nH]c2ccccc12)c1nnn[nH]1
InChIKey: MDDSGQRWLCNBFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.24, ALogP 1.14, HBA 5, HBD 2, PSA 104.39, QED 0.54
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-YLORGWFDSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-KFBZNEHSSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1.O
InChIKey: ALYUMNAHLSSTOU-DAMPTMGFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-VLLMTPSCSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIKey: IDIIJJHBXUESQI-RISSCEEYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-IMBTUZDBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: IIJDFXNUWZTHIM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.61, ALogP 7.07, HBA 5, HBD 2, PSA 114.47, QED 0.16
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-VWLOTQADSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human FGFR4
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O
InChIKey: KJXSIXMJHKAJOD-LSDHHAIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CCC(C=C[C@@H]1OC(=O)C=C[C@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
InChIKey: YACHGFWEQXFSBS-GATJCGDRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 540.74, ALogP 6.78, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIKey: JGMOKGBVKVMRFX-NXMWLWCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: AZSNMRSAGSSBNP-KVWZWUNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-SWZDEWTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 4253.71
Compound (SMILES): C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
InChIKey: ABZVZPIJQNLYSC-DSYLAKNMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-DNTYTYIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for Human Melanocortin 4 receptor expressed in L-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1570.8
Compound (SMILES): COC(=O)[C@H]1C2CCCC(C[C@H]1c1ccccc1)N2C
InChIKey: BKQAVNYMOZGBMJ-BHDPWAOGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.38, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OPOYAWWWOKBVEB-FXDMDENDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 659.63
Compound (SMILES): CCS(=O)(=O)O.O[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: TZDSHVRGWKAGEA-KJEGMACNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.98, ALogP 5.32, HBA 4, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: PGXSSBALVLNDFL-PHZGNYQRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 174.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.87, ALogP 3.87, HBA 4, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: IHFKUUHNHKRBIO-QKDCVEJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 389.84, ALogP 3.77, HBA 5, HBD 1, PSA 88.62, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: ALWXXPBCPWBWHH-ZSOGYDGISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 389.88, ALogP 3.45, HBA 5, HBD 2, PSA 80.73, QED 0.77
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12
InChIKey: ZDGGIHYVFAXCLZ-LDLYASANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc2ccccc2c1
InChIKey: IILPLAOABJATAZ-MZADTFQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1
InChIKey: MKDFWWSSCBFLQD-ADUSGHPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 2.59, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCO2)c1
InChIKey: CXDYANQSQGATOW-RBGHCQPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RIEMXJMKVGFKQM-JEVFAZOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.9, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RMYJHKWCNASDMS-JEVFAZOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 362.45, ALogP 2.74, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: ZCAJSDJHROYKRV-SPNCFVGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 103.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 393.92, ALogP 2.83, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12
InChIKey: AVTQCLISYQTDGJ-RKZNWXTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccc2ccccc2c1
InChIKey: VONACKKTKYGFTQ-PVTQMLBVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2ccccc12
InChIKey: XVAVJGIUMJWANK-KOUNCHBCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: SZQSNCKURPPYDK-BKFWDETESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC
InChIKey: WDGKRJOWJWPMDB-BCDXTJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1OC
InChIKey: WLWMCLIVTDROGV-BCDXTJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1OC
InChIKey: YQAAQEWGUXUHKQ-BCDXTJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2
InChIKey: SONLNLJEFBMKGV-ALXJQNPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 299.37, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DLMNRMMMRHQZQO-YNJHGXNASA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 901.14, ALogP 5.48, HBA 11, HBD 4, PSA 194.36, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-ABXFNQQJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-BGOMOUHJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JCBVCONOEOAUIB-BYILCJGPSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 959.22, ALogP 5.84, HBA 12, HBD 3, PSA 194.8, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: SJKAIKDXYRESJA-FXBWNSQZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 915.17, ALogP 5.83, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CN(C)C[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZGCZAGXQEGDZNM-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned nociceptin receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 480.48, ALogP 6.6, HBA 3, HBD 0, PSA 19.37, QED 0.4
Compound (SMILES): NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BJUFPJMTZSDVBA-BWSICMMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned nociceptin receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.46, ALogP 7.04, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): CC(=O)NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LWHFPHWJGYILQD-OLFAKPFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned nociceptin receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.5, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CN(C)C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LQONTWOLVITUJY-CYEXQSGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned nociceptin receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.5, ALogP 7.21, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): CC(=O)NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCYVMPGKVNMSEA-CYEXQSGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned nociceptin receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIKey: HJSSPYJVWLTYHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110 gamma (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 599.67, ALogP 5.76, HBA 9, HBD 3, PSA 140.77, QED 0.18
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COC(=O)C(C)(C)C
InChIKey: AIVLRUHSRSDVJP-NWCBYQDHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of rabbit liver cathepsin D at pH 4.0
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 728.89, ALogP 1.74, HBA 10, HBD 6, PSA 217.91, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C(C)(C)C
InChIKey: LKKZJXADTMQDID-NWCBYQDHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of rabbit liver cathepsin D at pH 4.0
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 704.91, ALogP 2.82, HBA 9, HBD 5, PSA 189.23, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-CKNRHVEPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MWODLZMVDVZXMT-LFTZUNENSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1154.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-OJYNAKEJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XYAQUABLEDHOGT-SBVBAWPFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 992.23, ALogP -0.21, HBA 14, HBD 10, PSA 332.99, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HAEPTDJWQAMIKL-COYKKQFMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 992.23, ALogP -0.25, HBA 14, HBD 10, PSA 330.78, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XNFZULVFMCTJAC-YKVWRKJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1154.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UTXUNQJCIJXTTP-ZXTFRPFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1170.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-MERDQZKQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1220.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)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: KTIGNXBRZAWHJO-HVPGKEBDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1194.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-BQLUMLOISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1220.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: UOZNHCRYDKDJFS-UOFLAKNYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1580.81
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XOOYWFHODVEJSJ-HKAUCOMESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QWCYXACOKNVCPA-AWNVDPIYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1521.79
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SLNHYYDWQUBMFB-JTIPQAPFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1620.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: HAZKRENFRTVGPO-IYHFWKIMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1606.9
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DWTUVBZITHQYDR-HKAUCOMESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: IMPCJRRYNLCKNP-HKAUCOMESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QMADDWGLQWSRCU-GAPIIPPYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1593.9
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: RCJSSLUYWQYBNZ-CPXPFECHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1650.95
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: SWXOGPJRIDTIRL-DOUNNPEJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1131.4
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: HSROYJCEDSDMSO-IYHFWKIMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1606.9
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UFEOCKYVLONDOL-UOFLAKNYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1579.83
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BUXKBTBVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolated ferret detrusor basal tone
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: RYMZZMVNJRMUDD-OVOOIQHOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-UNMCSNQZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4