lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)N(C)C)C1
InChIKey: MHTHGYXELORNEW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.92, ALogP 2.21, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1cc([C@@H](OC)[C@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-MADCSZMMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KFZBTHNKNHZQIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 407.39, ALogP 5.81, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: JKPCTIHGIAFIKV-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KUNGBRWETVSHKU-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 862.05, ALogP -0.87, HBA 10, HBD 10, PSA 305.83, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329F)
Measurement: IC50 = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3Cl)cc12
InChIKey: SOCZDGNLSOOGLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1
InChIKey: VWGLHPDSAYQVRM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.59, ALogP 3.57, HBA 9, HBD 1, PSA 95.13, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
InChIKey: OFFZXSBVSKRSFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 302.44, ALogP 3.02, HBA 4, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CCc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: OPFOVCZHKRQWQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.84, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: VEKHAWLAUFKERN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.32, ALogP 5.51, HBA 5, HBD 2, PSA 70.65, QED 0.4
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CI)C1
InChIKey: OCCOPDTVLJQBPD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.64, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): Cc1noc(CSCC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: ZDFZEYIOEFWTFE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 351.9, ALogP 4, HBA 5, HBD 0, PSA 42.16, QED 0.81
Compound (SMILES): Cc1noc(C[S+]([O-])CC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: DYTIBVLSVQCIHS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.9, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.76
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCOC(=O)c2ccccc2)C1
InChIKey: ZLQIMBGPLMNTJT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.97, ALogP 3.98, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCO)C1
InChIKey: ARKBQPITPAFYCT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.87, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COCCN(C)CCn1cnc2c(NC3CCCCC3)nc(C#N)nc21
InChIKey: DEUHRFYIQWZXMJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.46, ALogP 2.02, HBA 8, HBD 1, PSA 91.89, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(F)c1
InChIKey: PCNBXMWANQFPCP-YNFMAFFXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.59, ALogP 4.43, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Cl)c1
InChIKey: DPSINWNJHRVAJQ-YNFMAFFXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 596.04, ALogP 4.95, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Br)c1
InChIKey: RNEIJPBKEIMGFG-YNFMAFFXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 640.49, ALogP 5.05, HBA 7, HBD 5, PSA 171.87, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(I)c1
InChIKey: GQBNOTUAGXTHEX-YNFMAFFXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 687.49, ALogP 4.9, HBA 7, HBD 5, PSA 171.87, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: XNUOPSCVQIFTCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): COCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: SMAZEWZYKHXETB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.89, ALogP 3.75, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WOSXQRHNBLCZBB-XLIVJYPCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 904.09, ALogP -1.51, HBA 10, HBD 12, PSA 353, QED 0.02
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)NO)C1
InChIKey: IDGXSXYPWWIJPY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.86, ALogP 1.63, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CNC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: NUWWATJCPPEDJK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 342.89, ALogP 1.87, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OKAYCQSOIKKHMZ-KOZAUXTDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.37, ALogP 0.01, HBA 10, HBD 4, PSA 149.34, QED 0.59
Compound (SMILES): OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-MROQNXINSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-FVCCEPFGSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): CCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: MUWHGPWUJGZMPM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 286.44, ALogP 4.04, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: KQWTXAWKBUUOMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.44, ALogP 1.31, HBA 9, HBD 3, PSA 145.99, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: IQSIXTDPSJCEFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
InChIKey: JJNKDTWKWYLERH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.5, ALogP 4.22, HBA 9, HBD 1, PSA 106.47, QED 0.42
Compound (SMILES): NC(=O)C[S+]([O-])CC1CNCCC1c1ccc(Cl)cc1
InChIKey: HTNCAQKKLWFUAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 314.84, ALogP 1.27, HBA 3, HBD 2, PSA 78.18, QED 0.8
Compound (SMILES): Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-BEQMOXJMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5 (unknown origin)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F
InChIKey: BHQZGGSZRHDQFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of Fibroblast growth factor receptor 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.4, ALogP 2.25, HBA 7, HBD 2, PSA 119.97, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
InChIKey: IAGCXXVAWFKIDP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)cc1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AQYBIVSGUFXHQD-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 291.4, ALogP 1.6, HBA 2, HBD 1, PSA 64.04, QED 0.87
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: AEZPAUSGTAHLOQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.32, ALogP 5.81, HBA 4, HBD 1, PSA 50.42, QED 0.41
Compound (SMILES): CC(=O)OCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: ZUHFHBFMBYNBLT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.9, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1
InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 901.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QDNBHMJNGBWJJE-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: PNJHRYWDWYTSBM-MYOMABOUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: LHQTXYAFAPISTL-PDHQKIGBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: MBVYDDACFKHYKD-OPDFLTKYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]KA binding to iontropic glutamate receptor 6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 1.48, HBA 6, HBD 3, PSA 113.02, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
InChIKey: GJIMVDRKIKKNJY-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: CNHTZPNBXUMLLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 1, PSA 60.17, QED 0.62
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): OCC(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: SEVCWNIQSBMQIX-RFLLOBDJSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 282.34, ALogP -1.64, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(F)cc3)cc12
InChIKey: XFSGUADXNUJUFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CC(C)NC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: TVJWNQXHBUULSP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.95, ALogP 2.65, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)N2CCCCC2)C1
InChIKey: UYZIOAGSIQKHRT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.98, ALogP 3.14, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1cc([C@H](OC)[C@@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-JMCQJSRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I](+/-)DOI from rat 5HT2A after 1 hr by beta scintillation counting method
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): COC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: SVDJATZZTSSCDA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.88, ALogP 2.3, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCC3)c2n1
InChIKey: VNUJPTVFFFXCLL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.41, ALogP 3.56, HBA 6, HBD 1, PSA 79.42, QED 0.94
Compound (SMILES): CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(C#N)nc32)CC1
InChIKey: OGODDSLNRULSMM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.49, ALogP 1.69, HBA 8, HBD 1, PSA 85.9, QED 0.86
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
InChIKey: DVAKZGWOGMMTDJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 316.47, ALogP 3.41, HBA 4, HBD 2, PSA 49.49, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIKey: WTJNBQYUXJFISF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): c1ccc(-n2cc3cnc4ccccc4c3n2)cc1
InChIKey: GUVLEBBZKMQLIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.29, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3nn(-c4ccccc4)cc23)cc1
InChIKey: OWFJXVRKRPLGNW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: AYVLYDAJDALPHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: LHEVOZKPPQYASC-PQQNNWGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)NO)C1
InChIKey: IHULPNQTAMHLJL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.87, ALogP 2.61, HBA 4, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CNC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CCN(CCOc2ccc(COc3ccccc3Nc3nc(C#N)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: WAQLYLNMWXUBCF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.68, ALogP 4.76, HBA 10, HBD 1, PSA 104.36, QED 0.3
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DOFAQXCYFQKSHT-SRVKXCTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.38, ALogP 0.04, HBA 4, HBD 2, PSA 103.94, QED 0.76
Compound (SMILES): CCCc1cc(C(=O)CC)cc(C)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LECHOJTZZUVZTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.5, ALogP 5.87, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC)cc1
InChIKey: PWQGNXFEWQISMS-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.53, ALogP 5.95, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: HWYQADZEUSGKLP-CASOXHBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.58, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: LVBXWCZTJPHGHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.43, ALogP 4.24, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCC(=O)O)cccc43)cnc2n1
InChIKey: ZXMYHJLRZDVFQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.5, ALogP 3.62, HBA 8, HBD 3, PSA 144.14, QED 0.39
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: BAQTWFGAUSSHPN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.61, ALogP 6.48, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: WEQANHSKIULRFP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.55, ALogP 5.85, HBA 5, HBD 1, PSA 81.67, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QKKFVNTVXVXCPQ-BPEUDQIESA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 702.85, ALogP 2.48, HBA 8, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: BIXULWMVWDYEGF-HCFKQQSISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 708.88, ALogP 2.54, HBA 9, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: VNEWNIQYPOVEAM-YZSMECEKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 746.86, ALogP 2.21, HBA 10, HBD 6, PSA 220.3, QED 0.11
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: NOGDEGWDVBKKOV-QMOZSOIISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 574.72, ALogP 3.87, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: CLMOFAGATHXTSB-YCVJPRETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.75, ALogP 3.93, HBA 7, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: APASEPBZJFOHSF-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 904.09, ALogP -1.21, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YNLBTNFQOQDPOA-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(OC(C)C)cc1
InChIKey: HQECXVSQKONBDF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.55, ALogP 6.18, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JTJOQJUDWSKCHI-CGCUDAIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1467.71
Compound (SMILES): COc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: PBWQOXPBOBZOLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-FGCOXFRFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-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 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VZYZUCSJVPOQDE-VEXUSMLFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.65, ALogP 6.44, HBA 7, HBD 2, PSA 123.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: XZVYWLVYUAQEIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding at CB2 receptor in presence of 3 uM CP-55940
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WETYFBSRFBUFCI-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)OC(Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-NFBCFJMWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIKey: OUFIZXDVAUZHEC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of recombinant HNE (unknown origin) using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin, as a substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
InChIKey: MRFZKAWUCKFKJV-FNPAZFQPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 607.24, ALogP 5.34, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CC2N)CC1
InChIKey: XLDGDUSCVKLZIR-QMJLEDSTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 621.27, ALogP 5.21, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCc3ccccc3[C@@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OLUZHXLYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@@]2(C)N)CC1
InChIKey: NMZQXNVSJCWFFD-PCJZJSDKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 635.29, ALogP 5.91, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WPMCUSYCPMBJCW-FXAGJUNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIKey: MCTBHWIGQYRUBZ-PZJWPPBQSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 579.65, ALogP 5.93, HBA 8, HBD 2, PSA 115.21, QED 0.27