lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(Cl)cc1
InChIKey: UMFLKMBGQGRGDT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.97, ALogP 8.38, HBA 2, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MOFYZEYIRXKTQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.36, ALogP 5.95, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QUJXTOCQGXKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 380.49, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(O)c1-2
InChIKey: JNNJFIIQFCFXID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on functional cellular GR-antagonism (GRAF) in human Glucocorticoid receptor (GR) expressing cells
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.43, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: DFXLNCRNORESIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.02, ALogP 6.11, HBA 5, HBD 0, PSA 23.78, QED 0.32
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-VQRPZSEWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4ccccc4)cc1)CN23
InChIKey: LEBKYCACZVNCFN-CIDHWZCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.47, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccoc1)CN23
InChIKey: ARVGJUPURTZGEJ-FKQFIDFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.33, ALogP 2.32, HBA 4, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): CN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: CMBPNOCCPKFOHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(=O)C[C@]1(C(C)=O)CC[C@H]2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GKQWMOXIBZCMDJ-PWZOGDDVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 384.56, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3
InChIKey: NGNZPJWDMRRGGD-YVLHZVERSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.26, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JSSIHFUHGXNMHG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.03, ALogP 6.35, HBA 5, HBD 2, PSA 85.89, QED 0.36
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)cn2)cc1
InChIKey: MOLDPFWVNBGONI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.33, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc(-c2cn(Cc3ccccc3)cn2)cc1
InChIKey: UJYVELWVAFQVEN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 264.33, ALogP 3.61, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.47, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.25
Compound (SMILES): CC(C)(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: SSQJFGMEZBFMNV-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1Cl
InChIKey: WYLPBTJCTUPQGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)c3ccccc3)cc1C(c1ccccc1)O2
InChIKey: LBPUUYGNAXELAJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.52, ALogP 5.64, HBA 4, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)c3cccs3)cc1C(c1ccccc1)O2
InChIKey: UZBGXUQNTHTGOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 449.55, ALogP 5.71, HBA 5, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): COc1cccc2c1-c1ccc(N(C)S(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: WWJZOFGIUZFPHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.48, ALogP 4.24, HBA 4, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: XXRNLIZHYPRZMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DICNYMZQJNKWJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: AWQBXXOPENTNRG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): CN(Cc1cccnc1)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: ZPDDGRFGFXYFMI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.39, ALogP 5.13, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCSCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: GAIAFXMADQXMPG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.41, ALogP 4.65, HBA 7, HBD 1, PSA 80.82, QED 0.46
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(O)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: FDEVESJTXOFBMY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.37, ALogP 4.06, HBA 7, HBD 2, PSA 101.05, QED 0.46
Compound (SMILES): C=CCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: ZZNGOSDWGJACFQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: ZIOKSJYZYLYKRX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)c(Cl)c1
InChIKey: MRVXWRYYLBBDQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2-c1ccccc1
InChIKey: QOZYZBRNUYGQNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc(C#CCCC(=O)O)cc1CCC(=O)O
InChIKey: GSXTZZMMWPSJJS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in guinea pig lung membranes
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 534.58, ALogP 5.84, HBA 5, HBD 3, PSA 113.29, QED 0.19
Compound (SMILES): COc1cccc2c1-c1ccc(NC(=O)c3ccccc3)cc1C(c1ccccc1)O2
InChIKey: PXHYGRHGHRJFOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.47, ALogP 6.1, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)N(C)C)cc1C(c1ccccc1)O2
InChIKey: SDBUTPFXNGKELI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.5, ALogP 4.06, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CCCCc1cc(=O)n2nc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYRQQEFQBCBNOY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.58, ALogP 4.8, HBA 8, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOC)C1=O
InChIKey: CEOGNMHWYSYXNX-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.56, ALogP 2.39, HBA 5, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): COc1cccc2c1-c1ccc(NC(C)=O)cc1C(c1ccccc1)O2
InChIKey: NPJUEJROUXNDFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.4, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)cc1
InChIKey: RQPNBYPBNQHGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1ccc(CN2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)cc1
InChIKey: UJCWXFPFFHIOCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIKey: OUZIPSMKVVNNRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): CCCc1cc2ncnn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SVVWSGPACGBKOG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.46, ALogP 2.74, HBA 8, HBD 1, PSA 106.65, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(F)cc1-3
InChIKey: GXFYVOIWLKLUCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCCOc2ccccc2)C1=O
InChIKey: AHULRDCJAMYXHU-QUCCMNQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.55, ALogP 2.51, HBA 5, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOc2ccccc2)C1=O
InChIKey: AWZZZYKHBJFDFK-MJGOQNOKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.52, ALogP 2.12, HBA 5, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O)[C@@H](C)C(=O)NO
InChIKey: WQNVXJKGBVCILF-KURKYZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.57, ALogP 2.17, HBA 6, HBD 3, PSA 125.04, QED 0.17
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1cccc4ccccc14)CN23
InChIKey: JKAFFXOGVDWHNS-HEAKJBHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)S(=O)(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: IHKJRADEMBOYGC-RMZINKPKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 505.64, ALogP 5.62, HBA 5, HBD 1, PSA 93.56, QED 0.34
Compound (SMILES): CCCCc1cc(=O)n(Cc2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QZLYOKHNUOFSHZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 550.62, ALogP 4.08, HBA 9, HBD 1, PSA 124.76, QED 0.26
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccsc3)no2)cc1
InChIKey: VSWGLBAVZHBJDE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.7, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3
InChIKey: KRGAYZJXZMMOOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.26, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(Cl)cccc1-3
InChIKey: CNWYJEBZDCMMPO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ccc(Cc2noc(-c3ccsc3)n2)cc1
InChIKey: OPCSLBQDZDQIHM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.7, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1
InChIKey: NFNIZHGTFPKXQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(C)c1
InChIKey: VWQAHJKZHDZZOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-OAQYLSRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCNC1=O
InChIKey: GNRZLXTVDQAZEM-MNOVXSKESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 299.37, ALogP 0.33, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC
InChIKey: OJTNSNXDLZHYDI-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 453.54, ALogP 2.79, HBA 7, HBD 3, PSA 105.7, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.35, ALogP 2.21, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(C1CCCCC1)O2
InChIKey: UYCHJDRKQKLTMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.5, ALogP 4.75, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 187.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CNc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: JZDXQXQFWMXKGG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.5, ALogP 4.26, HBA 5, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CWJHVSDNADCVQK-QFIPXVFZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.82, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: WFOHHEVAQLCSFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.36, ALogP 4.76, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: PYYFTRAOBJSVDA-KGLIPLIRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.46, ALogP 0.75, HBA 6, HBD 3, PSA 125.04, QED 0.22
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O
InChIKey: GEFDIHZMVJQGHK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in guinea pig lung membranes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 574.6, ALogP 7.12, HBA 6, HBD 3, PSA 122.52, QED 0.14
Compound (SMILES): COC(=O)CN1CCCC[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1=O
InChIKey: QHXGYXNTOKVMKC-OLZOCXBDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 371.43, ALogP 0.21, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): c1cc2c(N3CCCCC3)nc3ccsc3n2c1
InChIKey: AKSHVAMBSAMQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 3.54, HBA 4, HBD 0, PSA 20.54, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Br)cc1-3
InChIKey: OFRWAMYYBARBJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.25, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CN1CCC2(c3ccccc3)CC1Cc1[nH]c3ccccc3c12
InChIKey: SGLHGFTZZNVMRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 302.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CCCO)C(=O)NO)C1=O
InChIKey: JLEGVELHGVWFGG-ZACQAIPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.53, ALogP 0.69, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@@H](C)C(=O)NO
InChIKey: TZBWHAVQMPRLJF-QRVBRYPASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.59, ALogP 2.64, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@H](C)C(=O)NO
InChIKey: TZBWHAVQMPRLJF-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.59, ALogP 2.64, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(c2cccc(O)c2)CCN(C)C(C3)C1
InChIKey: QRSAMOUGQMIXEX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: AHYFYYVVAXRMKB-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-SECBINFHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CCOC)C1=O
InChIKey: KJWDSNDCRUJSLL-ZACQAIPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.53, ALogP 1.71, HBA 5, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2cccc(O)c2cc1O
InChIKey: VIIOGSSUSKLYMF-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 3.09, HBA 5, HBD 3, PSA 112.7, QED 0.5
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1ccccc1
InChIKey: ALCIJSWNWVGYMD-QFIPXVFZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.48, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)c1
InChIKey: LBCCJNLNXBZJDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): c1ccc(-c2cc3nc(N4CCNCC4)c4cccn4c3s2)cc1
InChIKey: DYFVORIBDGMRNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 3.63, HBA 5, HBD 1, PSA 32.57, QED 0.61
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibitory activity against mu specific tissue of rat vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCC(Cc2ccccc2)CC1
InChIKey: VUYFAMFIIFAPOD-SANMLTNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.65, ALogP 3.1, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)Cc2[nH]c3ccccc3c2CC1
InChIKey: FPGUOUPJSRGOEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 of rat striatal mambranes using [3H]spiperone
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.45, ALogP 4.27, HBA 1, HBD 2, PSA 34.82, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(C)cc(Cl)cc1-3
InChIKey: XHBDFVLBWAXHSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.84, ALogP 5.82, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3
InChIKey: OZGJGGGYYPKMDN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 320.37, ALogP 4.86, HBA 3, HBD 1, PSA 45.05, QED 0.75
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCc2ccccc2C1
InChIKey: BLQZIVNHYRDWGF-QHCPKHFHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.57, ALogP 2.21, HBA 4, HBD 5, PSA 115.28, QED 0.32
Compound (SMILES): CN1CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIKey: DGWRAIYRSJRMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Oc3ccccc3)c1)O2
InChIKey: SFXKAHWGFOHRDN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.55, ALogP 6.01, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): CC1CCN(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)CC1
InChIKey: MYTYZMBNMDOGRW-DEOSSOPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 447.58, ALogP 3.38, HBA 3, HBD 4, PSA 89.26, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(C)cc1)O2
InChIKey: PCEQNBCVZPRGRR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2
InChIKey: JRZWVYSKNVMDLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccsc1)O2
InChIKey: IVLBXYAEHGMERI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(F)cc1)CN23
InChIKey: UQARHYGLZSIVTP-CNGUDYHASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-NRFANRHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): O/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JRQLUGQQZPCLHN-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 663.49, ALogP 8.54, HBA 5, HBD 2, PSA 65.29, QED 0.1
Compound (SMILES): COc1cccc2c1-c1ccc(N)cc1C(c1ccccc1)O2
InChIKey: MVULNNIYAGEMCC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 2017 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.36, ALogP 4.43, HBA 3, HBD 1, PSA 44.48, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cccc1-3
InChIKey: HESOWFNPBNZKMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CN(C)C/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: BMMSDSQQAGDCHS-RQZCQDPDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition constant against thromboxane A2 receptor to prostaglandin H2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 3.2, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: QYDUUGDHAIAMCD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.36, ALogP 3.67, HBA 4, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1
InChIKey: XAEAKTBHLFKUKT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.36, ALogP 3.92, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: LTPXHKJHVKQPSW-FQEVSTJZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 2.04, HBA 3, HBD 5, PSA 112.04, QED 0.36
Compound (SMILES): NCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: UGXCXESQVHWUAG-QHCPKHFHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.21, HBA 3, HBD 5, PSA 112.04, QED 0.28
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: QWPDENUMNMUTHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.36, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1ccc2cc(O)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1
InChIKey: AEZOGQUPARNDHB-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 3.39, HBA 5, HBD 2, PSA 101.7, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cc(C)cc(C)c1)O2
InChIKey: OKMFMKSZIXQMRJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.51, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): C[N+]1(Cc2ccccc2)CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: CHXZPUOMGXBHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccccn1)C1CCCCC1
InChIKey: FBNIFIJMOXAQII-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.41, ALogP 3.75, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: UNSOKCLOXGBFRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.33, ALogP 3.57, HBA 5, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): Nc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: LHODHAYQPAPVED-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 255.35, ALogP 3.24, HBA 4, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIKey: IBFSTESMBHZKAL-VWLOTQADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 4.2, HBA 2, HBD 4, PSA 86.02, QED 0.33