lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1O
InChIKey: OHOHZQSGKUJKSI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.5, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1ccc(C(C#N)(CCCN2CCC(NCCOc3ccccc3)CC2)C(C)C)cc1OC.O=C(O)C(=O)O
InChIKey: WNPJOJGOJHIEKN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.67, ALogP 5.03, HBA 6, HBD 1, PSA 66.75, QED 0.41
Compound (SMILES): CN(C)C(C(=O)c1cccn1C)c1ccccc1
InChIKey: VINSFEYLDCOKEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 242.32, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCCC1
InChIKey: CEUDXLQWFMCTJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 268.36, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.8
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 904.09, ALogP -1.51, HBA 10, HBD 12, PSA 353, QED 0.02
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2c1cccc2[N+](=O)[O-]
InChIKey: BEXUOOJPJCTWKL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.34, ALogP 3.54, HBA 5, HBD 0, PSA 80.52, QED 0.42
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2cccc(Cl)c21
InChIKey: VCHRPHJPXICPGC-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.79, ALogP 4.28, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)NO)C1
InChIKey: IDGXSXYPWWIJPY-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 = 55 nM (pChEMBL 7.260000228881836)
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: 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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.89, ALogP 1.87, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIKey: ZOXHROWEZOQRRD-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.53, ALogP 5.38, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(-n2ccnc2)cc1
InChIKey: YNHRXZQXSUZMGK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 4.94, HBA 7, HBD 1, PSA 90.29, QED 0.42
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
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: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C- beta 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.5, ALogP 4.22, HBA 9, HBD 1, PSA 106.47, QED 0.42
Compound (SMILES): COc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)cc1OC
InChIKey: HQVKTDGYKXAHDS-UUWRZZSWSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 600.74, ALogP 8.92, HBA 5, HBD 1, PSA 64.99, QED 0.16
Compound (SMILES): COc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)c(OC)c1
InChIKey: HGPZRAKCMMNFNO-UUWRZZSWSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 600.74, ALogP 8.92, HBA 5, HBD 1, PSA 64.99, QED 0.16
Compound (SMILES): COc1cc([C@H](O)[C@@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-KSBSHMNSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): COc1cc([C@@H](O)[C@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-KGFZYKRKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): COc1cc([C@H](O)[C@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-UPONEAKYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): NC(=O)C[S+]([O-])CC1CNCCC1c1ccc(Cl)cc1
InChIKey: HTNCAQKKLWFUAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 16360.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: MZLFWWUYWRMFND-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 375.38, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F
InChIKey: BHQZGGSZRHDQFZ-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 = 510 nM (pChEMBL 6.289999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(N)=O)cc1
InChIKey: ATDJWAWLZURHME-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.77, ALogP 2.92, HBA 5, HBD 4, PSA 121.46, QED 0.57
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(CCCN)c3ccccc23)C1=O
InChIKey: LDFYBQDNCSYZAQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of Ribosomal protein S6 kinase 1 (S6K1)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.38, HBA 4, HBD 2, PSA 84.12, QED 0.51
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.32, ALogP 5.81, HBA 4, HBD 1, PSA 50.42, QED 0.41
Compound (SMILES): CNC(=O)Oc1cccc2c1SCC1CCN(C)C21
InChIKey: HDQBOOHWHLECAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 278.38, ALogP 2.5, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1
InChIKey: JQFXPRPZRVAQMJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.58, ALogP 4.89, HBA 6, HBD 1, PSA 96.26, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CS[C@@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N21
InChIKey: NEVPJUIOLYRWJO-VYOKSUKLSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 599.71, ALogP -0.18, HBA 8, HBD 6, PSA 185.62, QED 0.21
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: CNZONYLWVXXQHN-NNNHJAJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.69, ALogP 0.04, HBA 8, HBD 4, PSA 165.09, QED 0.2
Compound (SMILES): CC(=O)OCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: ZUHFHBFMBYNBLT-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 = 9 nM (pChEMBL 8.050000190734863)
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: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Br)c(O)cc2O)cc1
InChIKey: HWWXFDOHQPTWIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.22, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4C=CCC4C3)cc21
InChIKey: FVZYGWDHUPVZJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.55, ALogP 4.44, HBA 5, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: UPLINKDANHNJMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 0, PSA 28.48, QED 0.62
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)C[C@H]12
InChIKey: JRTIKBMBXBPGNG-YIECKHAFSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.37, ALogP 1.83, HBA 5, HBD 1, PSA 72.83, QED 0.59
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
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), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 1, PSA 60.17, QED 0.62
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FYFIZIOUXXCKOR-ZLDLUXBVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.37, ALogP -0.31, HBA 5, HBD 4, PSA 159.26, QED 0.43
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)N1CC=C[C@H]1C(N)=O
InChIKey: GPILEOZKADFFQU-HNKPZJSLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 561.53, ALogP 1.42, HBA 7, HBD 6, PSA 199.72, QED 0.17
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CN(Cc1ccccn1)Cc1ccccn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HUWJVPHBRVAIDD-NHNNETJNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1752.44
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCN(c1ccccn1)c1ccccn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: LYNBMFFBALQNQA-UEBLOXEUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 22.58 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1738.42
Compound (SMILES): CC(NC(=O)Oc1cccc2c1OCC1CCN(C)C21)c1ccccc1
InChIKey: GDJCEUYIQJRPFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 352.43, ALogP 3.92, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIKey: MAYSJMBSILUGEG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.24, ALogP 4.24, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: USYDGTLOPLIFMI-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.81, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc(Cl)c1
InChIKey: RHNSCVAPLZDOCX-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: PFWWRKICQHMOAR-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.49, ALogP 5.46, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ccc23)cc1
InChIKey: AZJPSNFOIYDSGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.34, ALogP 2.55, HBA 3, HBD 3, PSA 87.98, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c3c2)cc1
InChIKey: NCDHATJBLQVREM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.34, ALogP 2.55, HBA 3, HBD 3, PSA 87.98, QED 0.65
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIKey: MAKKYIXPCPJUFC-ICBNADEASA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 328.41, ALogP 0.74, HBA 5, HBD 5, PSA 84.75, QED 0.54
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: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.34, ALogP -1.64, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: DBXDUCOPSPKNON-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.27, ALogP 3.68, HBA 5, HBD 4, PSA 107.47, QED 0.49
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(F)cc3)cc12
InChIKey: XFSGUADXNUJUFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CN1C(=O)C[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1
InChIKey: BOKCXJYTRCNNLI-YSZBQJHXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 3.83, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CN(C)c1ccc([C@H]2CC(=O)N(C)[C@H]2[C@@H](O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: MJQYHWUMNXYRHN-FOVJLYNBSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.55, ALogP 4.53, HBA 4, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CC(C)NC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: TVJWNQXHBUULSP-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 = 248 nM (pChEMBL 6.610000133514404)
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: 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 = 379 nM (pChEMBL 6.420000076293945)
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: Binding affinity for 5-HT2A serotonin receptor
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): COc1cc([C@H](OC)[C@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-JVXZTZIISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
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: 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 = 231 nM (pChEMBL 6.639999866485596)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.49, ALogP 1.69, HBA 8, HBD 1, PSA 85.9, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc2c(N3CCNCC3)cccc2[nH]1
InChIKey: PFTIWSPRJUNDEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 341.44, ALogP 2.41, HBA 4, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
InChIKey: DVAKZGWOGMMTDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 92.26 nM (pChEMBL 7.039999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3ncc(N4CCNCC4)cc3c2)sc2ccc(Cl)cc12
InChIKey: YGVLYPXEEWEHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CO[C@@H](c1cccs1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C
InChIKey: VGPCCKLSSQORKW-XYPHTWIQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.41, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): c1ccc(-n2cc3cnc4ccccc4c3n2)cc1
InChIKey: GUVLEBBZKMQLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc(F)c1
InChIKey: QZORXXWBXJAPEC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(O)[C@H](Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)c1ccccc1
InChIKey: BBLLDEJAERDDDB-UUWRZZSWSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.59, ALogP 8.56, HBA 3, HBD 1, PSA 59.67, QED 0.22
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-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 = 16 nM (pChEMBL 7.800000190734863)
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)c1ccccn1
InChIKey: WKPIFWSNTOLSGJ-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: AYVLYDAJDALPHK-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3ccccc32)cc1
InChIKey: NSMJSOSYBQFNAU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 553.75, ALogP 6.79, HBA 7, HBD 1, PSA 90.29, QED 0.21
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(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: FGHKAHDPGKBKHK-AGSXMJPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, 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(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 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): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N(CC(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)Cc1ccccc1
InChIKey: OZUJYKNHXIEEQQ-BCRBLDSWSA-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 918.11, ALogP -0.91, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)s2)c2ccc(I)cc21
InChIKey: FJXCZSNZFQISSC-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.33, ALogP 3.71, HBA 4, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: HTMCLLSRQWRPTN-OKMRAYSCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 625.17 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.36, ALogP 1.14, HBA 7, HBD 1, PSA 99.13, QED 0.59
Compound (SMILES): CCNC(=O)Oc1cccc2c1CCC1CCN(C)C21
InChIKey: QJKKNTBZVBEQGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 274.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(NO)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)NO)c3)S2(=O)=O)c1
InChIKey: BBEBLHGCLHTBRC-OHHGTCQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 692.84, ALogP 3.95, HBA 10, HBD 6, PSA 164.06, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1
InChIKey: UDJBXSATIFJVAQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 4.62, HBA 6, HBD 1, PSA 96.26, QED 0.58
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)NO)C1
InChIKey: IHULPNQTAMHLJL-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 = 85 nM (pChEMBL 7.070000171661377)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: JLAXNBIOXSQCMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CN1CCN(CCOc2ccc(COc3ccccc3Nc3nc(C#N)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: WAQLYLNMWXUBCF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.38, ALogP 0.04, HBA 4, HBD 2, PSA 103.94, QED 0.76
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: IGEMJMNVYQORGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.03, ALogP 5.57, HBA 8, HBD 1, PSA 106.44, QED 0.25
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: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.5, ALogP 5.87, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: TYDPUTFONONBLE-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.5, ALogP 5.29, HBA 5, HBD 1, PSA 81.67, QED 0.52
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: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.58, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCCN(CCC)c1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: MWQRUWIILJJTBH-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.48, ALogP 4.51, HBA 6, HBD 1, PSA 64.84, QED 0.77
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc3c2ccn3CCN)sc2ccc(Cl)cc12
InChIKey: WXDATFVXDJCMEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.96, ALogP 4.58, HBA 5, HBD 2, PSA 77.12, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCSCC1
InChIKey: XKTIMFPAATVVSC-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.43, ALogP 3, HBA 4, HBD 0, PSA 25.24, QED 0.81
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: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.43, ALogP 4.24, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Cc1ccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c2c1
InChIKey: ZZYWHGSUCVAUHI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCC(=O)O)cccc43)cnc2n1
InChIKey: ZXMYHJLRZDVFQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.5, ALogP 3.62, HBA 8, HBD 3, PSA 144.14, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: QSXSHZIRKTUXNG-STECZYCISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.48, ALogP 1.02, HBA 5, HBD 5, PSA 141.75, QED 0.4
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.61, ALogP 6.48, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): CCC(=O)c1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: FOOFCLCLMVWKDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.48, HBA 3, HBD 1, PSA 63.6, QED 0.82