lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[Br-]
InChIKey: IRAIJZJSEWKVAR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 2.39, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C)CC1
InChIKey: HBBYOXWWUDCWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.45, ALogP 4.53, HBA 4, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 472.34, ALogP 4.6, HBA 6, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: OXZLRHPUSCOQNJ-YIPNQBBMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CC(C)c1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: MPDJFIUXYFJBJJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6965 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.49, ALogP 2.65, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)c1
InChIKey: ACMJTJLHQAQHCS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccn[nH]4)cc3n2)C[C@H](C)O1
InChIKey: CCDCSUFMDNCKDI-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His-tagged PI3K p110gamma expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: CANJBMPYVDHPTB-BQYQJAHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus-infected insect cells using Luciferin-H EGE as substrate in presence of NADPH by P450-Glo luminescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): C#Cc1ccc(COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H]2OC(=O)[C@H]2CCCCCC)NC(=O)OCc2ccccc2)cc1
InChIKey: CZZYOGBTHVQTHS-NFRMDYDPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 647.77, ALogP 4.31, HBA 8, HBD 3, PSA 149.13, QED 0.09
Compound (SMILES): COc1ccccc1CC[N+](C)(C)C.O=C[O-]
InChIKey: UHMBDZSMHCKFEB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor co-expressed with Galphaqi5-HA in African green monkey COS7 cells assessed as IP accumulation after 2 hrs in presence of myo-[3H]inositol by liquid scintillation counting method
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Oc1ccc(Cl)c2ccc(Nc3ccccn3)nc12
InChIKey: KVOMOLVBFAGEBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase (unknown origin) using substrate S3 after 50 mins by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 271.71, ALogP 3.73, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ETA receptor (unknown origin)
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 2491.95
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: UYMRFLAHRMRHGI-RKVOSHEXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 748.88, ALogP -2.06, HBA 10, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: UQQCNIZUHHDSLP-PVQVWWTLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 3882.58
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)C1CCSSCCC(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: DDKCUYXNAIHRQC-DCDYFVQDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 3903.69
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)C1CCSSCCC(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)NC(Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: HJWZTTOXMPJREB-FZJVLVEJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 4255.01
Compound (SMILES): CCCCC(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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: UWBKBQGEWPEKHW-XQZCHLAHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3996.68
Compound (SMILES): CCCCC(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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccc3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: FHOSQSIFQMKBAO-POKSWYTKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 4046.74
Compound (SMILES): CCCCC(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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: XZLCNBVVRVYDMR-POKSWYTKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 4046.74
Compound (SMILES): CCCCC(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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccs2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: IPOZAHWDUWOVQU-BZMILSGUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 4002.71
Compound (SMILES): CCCCC(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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccsc2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: BPGWKXXTRUEFAR-XFMDCWMISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 4002.71
Compound (SMILES): CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
InChIKey: CBTICXFNIGNHEP-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.38, ALogP 3.56, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: AHHUPHAYFSGCFA-ZVGVLSLVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 14256.08 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.47, ALogP 4.8, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CN1CC[C@H](CC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: XXPQUVYOMCOGRY-ITSHMZIZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.5, ALogP 4.72, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN1CC[C@H](CCC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: HERLKGKGEDDXSY-XPWWKEBLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 363.5, ALogP 5.19, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN1CC[C@H](CCC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: XBCGCXGALIGPDD-PLHKZDMOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 39902.49 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.53, ALogP 5.11, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CC/C=C/c1ccccc1-c1ccccc1
InChIKey: BIHFSXOKUKWWGY-BWMYXLSUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 33189.45 nM (pChEMBL 4.480000019073486)
Descriptors: MW 335.45, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CC/C=C/c1ccccc1Cc1ccccc1
InChIKey: YFYGYDHZHRTTIK-ANKGJMGLSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 62517.27 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.47, ALogP 4.38, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-ITSHMZIZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 77090.35 nM (pChEMBL 4.110000133514404)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1-c1ccccc1
InChIKey: UNEHRSDPAQUURC-WISCCHKTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 66834.39 nM (pChEMBL 4.170000076293945)
Descriptors: MW 349.47, ALogP 4.85, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-GLKLCERHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 68076.94 nM (pChEMBL 4.170000076293945)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-IYYRTMFSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 71779.43 nM (pChEMBL 4.139999866485596)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: RHIVSMCGABWAAF-PLHKZDMOSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 377.53, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-DPZDJSCESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 27415.74 nM (pChEMBL 4.559999942779541)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: RHIVSMCGABWAAF-UOYQURNBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 35399.73 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.53, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CN1CC[C@H](CCCC#Cc2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: IWGOWGPNHHVBBL-GMAHTHKFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 37411.06 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.49, ALogP 4.53, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CN1CC[C@H](CCCC#Cc2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: KIPFKDFYXKFDDJ-UPVQGACJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 28575.91 nM (pChEMBL 4.539999961853027)
Descriptors: MW 375.51, ALogP 4.45, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1
InChIKey: IUNMCWAQRZVEND-GGAORHGYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 31045.6 nM (pChEMBL 4.510000228881836)
Descriptors: MW 361.49, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)NN)c1=O
InChIKey: VCWXSTYSGWHQQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 98020 nM (pChEMBL 4.010000228881836)
Descriptors: MW 232.24, ALogP -0.31, HBA 5, HBD 2, PSA 90.01, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)NNC(=O)c2ccc(Cl)cc2)c1=O
InChIKey: RPSIQHVVWXAYQE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 34790 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.8, ALogP 1.82, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)NNC(=O)c2c(Cl)cccc2Cl)c1=O
InChIKey: ZNVSYBBFHLOQQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 58220 nM (pChEMBL 4.239999771118164)
Descriptors: MW 405.24, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccccc1
InChIKey: ACJDVXRZZGVBNB-FYJGNVAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.38, ALogP 2.25, HBA 5, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccc(Cl)cc1
InChIKey: KFNAFUULZVJARK-WSDLNYQXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.82, ALogP 2.9, HBA 5, HBD 1, PSA 76.35, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: TYRMXGVKXCIBNK-CIAFOILYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 90810 nM (pChEMBL 4.039999961853027)
Descriptors: MW 379.38, ALogP 2.15, HBA 7, HBD 1, PSA 119.49, QED 0.41
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccco2)c1=O
InChIKey: ZOJUJBRSJWOTFJ-RQZCQDPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 310.31, ALogP 1.45, HBA 6, HBD 1, PSA 89.49, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccccc2)c1=O
InChIKey: QSXJPALZTUWYAB-YBFXNURJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 67010 nM (pChEMBL 4.170000076293945)
Descriptors: MW 320.35, ALogP 1.86, HBA 5, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N/N=C/Cc2ccccc2)c1=O
InChIKey: WALLSCOFYYXQMR-UDWIEESQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 36040 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.38, ALogP 2.05, HBA 5, HBD 1, PSA 76.35, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: CAGIKYSTGJHLQH-RGVLZGJSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 38650 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.38, ALogP 2.16, HBA 5, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccc(N(C)C)cc2)c1=O
InChIKey: RZFWGVPPLRRRRR-CIAFOILYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 363.42, ALogP 1.92, HBA 6, HBD 1, PSA 79.59, QED 0.55
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccc(Cl)cc2)c1=O
InChIKey: UVGJFCXWQQUFEY-KEBDBYFISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 81010 nM (pChEMBL 4.090000152587891)
Descriptors: MW 354.8, ALogP 2.51, HBA 5, HBD 1, PSA 76.35, QED 0.58
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)c1O
InChIKey: CCUIQQQOTMTBBN-KEBDBYFISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.38, ALogP 1.57, HBA 7, HBD 2, PSA 105.81, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)c(OC)c1
InChIKey: ZLFVIKXLFRUHNR-SRZZPIQSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 74910 nM (pChEMBL 4.119999885559082)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 1, PSA 94.81, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1OC
InChIKey: QGORKNBSJRYVKM-SRZZPIQSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 28760 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 1, PSA 94.81, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc(OC)c1OC
InChIKey: CCJXOUGUGVWDMQ-SSDVNMTOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine microsomal aminopeptidase N preincubated for 30 mins using L-Leu-p-nitroanilide as substrate by UV-VIS spectrophotometer
Measurement: IC50 = 57550 nM (pChEMBL 4.239999771118164)
Descriptors: MW 410.43, ALogP 1.88, HBA 8, HBD 1, PSA 104.04, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=O)[C@@H]2CC3(CN2S(=O)(=O)c2ccc(C)cc2)SCCS3)cc1
InChIKey: XMBNTZYFMJHWFU-BTVXTAIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 36790 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.66, ALogP 3.39, HBA 6, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): COc1ccccc1/C=N/NC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIKey: OUGGVBHEMITZJF-WQZUMXOESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 28520 nM (pChEMBL 4.539999961853027)
Descriptors: MW 491.66, ALogP 3.09, HBA 7, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccc(N(C)C)cc2)SCCS3)cc1
InChIKey: NQUXFNQBPRPZHM-SGSZHJQISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 504.7, ALogP 3.15, HBA 7, HBD 1, PSA 82.08, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2F)SCCS3)cc1
InChIKey: VMTHROHAZTUIPC-QMFLXTPQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.62, ALogP 3.22, HBA 6, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2Cl)SCCS3)cc1
InChIKey: PCLXIUKSLGIXPH-QMFLXTPQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 496.08, ALogP 3.74, HBA 6, HBD 1, PSA 78.84, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2Br)SCCS3)cc1
InChIKey: ZQPCRUDVYIJNEM-QMFLXTPQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.53, ALogP 3.85, HBA 6, HBD 1, PSA 78.84, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2[N+](=O)[O-])SCCS3)cc1
InChIKey: RHKBOTTZGOGEAV-MEGCXXLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.63, ALogP 2.99, HBA 8, HBD 1, PSA 121.98, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)SCCS3)cc1
InChIKey: NMPOMHSTGIHQIP-MEGCXXLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins using succinylated gelatin as substrate
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 506.63, ALogP 2.99, HBA 8, HBD 1, PSA 121.98, QED 0.36
Compound (SMILES): Brc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: NDEHHPQHCFLQEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.45, ALogP 4.53, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
InChIKey: MTKDKDCUGVFMTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.44, ALogP 5.07, HBA 3, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: KCPRNASEOVRNMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.58, ALogP 4.15, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
InChIKey: UBMQECHRFHGCMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.63, ALogP 4.77, HBA 3, HBD 0, PSA 9.72, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
InChIKey: VEHKQZVWCRAZGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 407.6, ALogP 4.16, HBA 4, HBD 0, PSA 18.95, QED 0.65
Compound (SMILES): Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1
InChIKey: SUFGHRBJEYNLIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 412.02, ALogP 4.81, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: KYGHKLLFJSRSIB-JVECSKCVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 3905.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: GIVRAQSBULHOAR-JVECSKCVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3904.63
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: KLHWNUDQAIIMBE-PKGMMYNESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3840.5
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SSPUJFNQTYPRJF-BWFHWBTCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 3854.52
Compound (SMILES): CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: SPKMMKNDFAUNGC-XWEKVXJNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 3868.55
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: URAOTUAUNTXFLY-KZWIZSPCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3882.58
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: HOVWNYNRESPXLT-CUSVNKBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3938.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: FPBVHNIZTJGADU-CJEDDQEXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3994.79
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)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](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: HPYIIXJJVYSMCV-FRIZFHHGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: Antagonist activity at CRF-R1 in mouse AtT-20 cells assessed as inhibition of human CRF induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 3563.22
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)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](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IVIBPRHVUKMKSX-PKWUAJKDSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47866
Assay: Antagonist activity at CRF-R2 beta in rat A7r5 cells assessed as inhibition of rat Ucn1 induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4041.76
Compound (SMILES): Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: SDFNGGPRHMYHIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.02, ALogP 4.81, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): Brc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: PVGPGTOPBMMJHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.47, ALogP 4.92, HBA 3, HBD 0, PSA 9.72, QED 0.59
Compound (SMILES): Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
InChIKey: CLIDDXAQANIXOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 446.47, ALogP 5.46, HBA 3, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: QWBFSEHWBYCMPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.57, ALogP 5.17, HBA 3, HBD 0, PSA 9.72, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1Cl
InChIKey: FALRZIKASODFLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.47, ALogP 5.46, HBA 3, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85