lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: XZAZPFPGRNFNHG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 267.42, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
InChIKey: RWJNKNFUNQGDEQ-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.51, ALogP 4.53, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: YAFQVGKLSDATNJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: AHJYHOHEXCMRCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 4.88, HBA 5, HBD 0, PSA 64.35, QED 0.57
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: COPXAAZKNJHNPD-FHWLQOOXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1CSCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: MOGIIFUJUNBTAR-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.48, ALogP 1.02, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: WUCDOXDCHOCLCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.29, ALogP 0.17, HBA 8, HBD 3, PSA 158.13, QED 0.43
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccn1
InChIKey: BTLKDBNKGRJVJE-FDFHNCONSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.56, ALogP 1.64, HBA 6, HBD 3, PSA 132.97, QED 0.46
Compound (SMILES): Nc1c(I)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: GZOGYGSYSRTUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 587.18, ALogP 0.78, HBA 8, HBD 3, PSA 158.13, QED 0.35
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OC
InChIKey: WBPPFODALXOLOK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Potency at Endothelin A receptor was determined
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.51, ALogP 4.81, HBA 9, HBD 1, PSA 104.93, QED 0.36
Compound (SMILES): CN1CCC2(CC1)OC(C)(c1ccccc1)CC2=O.O=C(O)/C=C/C(=O)O
InChIKey: VIBYZCAGMPNSPR-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 259.35, ALogP 2.36, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(=O)O)cc1
InChIKey: VVKWSNOGZODKEQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)CCC1=O)[C@H](C)C[C@@H]2OC
InChIKey: IGZKWIHLQSVVDX-NCAZQSQBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against human FK506 binding protein 12
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 776.02, ALogP 5.5, HBA 11, HBD 2, PSA 158.13, QED 0.2
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C[C@@H](O)C#CC#CC/C=C\CCCCCCC
InChIKey: UGJAEDFOKNAMQD-QXPKXGMISA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as time course of inhibition of membrane potential measured after washout with external solution by manual patch clamp technique
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 244.38, ALogP 3.85, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1Cl
InChIKey: UMCJOYNETNUIDU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.92, ALogP 5.6, HBA 3, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIKey: JCRLOZFHVRTAAW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.56, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: HUUUZIMXRBOXTG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.52, ALogP 6.32, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): COC1=CC(=O)c2nc(Cl)ccc2C1=O
InChIKey: FJEPCSBUTWZVLD-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 44449 nM (pChEMBL 4.349999904632568)
Descriptors: MW 223.62, ALogP 1.64, HBA 4, HBD 0, PSA 56.26, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RRRMTTFOHGYQIH-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 501.63, ALogP 5.76, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XQDZFNLOOHEVAZ-MOPGFXCFSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 3.85, HBA 4, HBD 1, PSA 64.59, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: ZHKQDDSZZVFWOF-STQMWFEESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.36, ALogP 0.74, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-FIKGOQFSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-JBYIUTFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: NOYGCWVGNBCIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.29, ALogP 0.33, HBA 8, HBD 3, PSA 158.13, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CYGCWJCVIJAEOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.84, ALogP 0.22, HBA 8, HBD 3, PSA 158.13, QED 0.65
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: JQXJNTQZCWEHKS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 611.75, ALogP 7.08, HBA 7, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: GCRIGMNGJAFESW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.14, ALogP 0.9, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KEWVRXYADHXOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.14, ALogP 1.05, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC12CCC3C4CCC=CC4=CC(=O)C3C1CCC2=O
InChIKey: AMNWQOATBFQMRP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.37, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C=O)C1CCC2=O
InChIKey: IMIRMQOMASATMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.38, ALogP 3.04, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43CO)C1CCC2=O
InChIKey: ARFAFOAPBXHFTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.4, ALogP 2.84, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIKey: WOHIAPZKTUZQDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
InChIKey: XERRRCCSSSNXRN-VDVSQKJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 764.96, ALogP 6.48, HBA 7, HBD 5, PSA 155.09, QED 0.07
Compound (SMILES): CC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: CEXWBNJTMYHTQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.58, ALogP 4.41, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: BIXWNJAOOLPDOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: CJBSSFSBUKZFOW-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cnc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: SBCLYODXVYFHEI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 643.85, ALogP 7.39, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cc(NC(=O)CCCC)cnc32)cc1
InChIKey: ZZIGSQGRLNYKIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 617.82, ALogP 7, HBA 7, HBD 2, PSA 123.05, QED 0.13
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)NCC(=O)O
InChIKey: GGRFXMOIRVIUCN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.21, ALogP 0.37, HBA 3, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C=O)C1CCC2=O
InChIKey: LHDMACWWIQYSTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CC12CCC=CC1=CCC1C2CCC2(C)C1CC[C@@H]2O
InChIKey: UDTLPVXKKHGQBG-YDJBNQETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.43, ALogP 4.48, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DUZKWFCLZGVRJK-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.5, ALogP 3.51, HBA 5, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-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 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: BIVSOFGGIUHZPW-RITPCOANSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.26, ALogP 1.61, HBA 4, HBD 1, PSA 64.59, QED 0.79
Compound (SMILES): N[C@@H]1C2CCC1c1c(cccc1C(F)(F)F)C2
InChIKey: FNNWVHKNBUNHFU-SHVIVCPWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay
Measurement: Ki = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 241.26, ALogP 3.08, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(Cl)c3c2C1
InChIKey: AXWVKOPRBOVXMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 304.87, ALogP 4.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FEOYFLSIRFBESM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 336.41, ALogP 2.71, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(OC2CCCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QCQWGGMDTWVKQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 350.44, ALogP 3.1, HBA 5, HBD 0, PSA 69.67, QED 0.78
Compound (SMILES): N[C@@H]1C2CCC1c1cc(C(F)(F)F)ccc1C2
InChIKey: RBCLHKCRXOPGGK-HSLLBKHCSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay
Measurement: Ki = 31800 nM (pChEMBL 4.5)
Descriptors: MW 241.26, ALogP 3.08, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCC(O)(c2ccccc2)CC1)CCC3
InChIKey: DLBOGRHXFSWBTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.55, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: RIXMIOPSNNGXFZ-HZSPNIEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)N(C)C(C)=O
InChIKey: UVBOXTLBOKIXQQ-RMXWXBJUSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.57, ALogP 0.1, HBA 7, HBD 3, PSA 153.28, QED 0.47
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: RIXMIOPSNNGXFZ-MELADBBJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COS(N)(=O)=O
InChIKey: QJGSPKFACUOMJQ-CYNREMDZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): CC12CCC3C(CC=C4C=CCCC43C)C1CCC2=O
InChIKey: NINLAYUXSUKKHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ncccn2)CC1)CCC3
InChIKey: BYXJWMSTONFNEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 391.52, ALogP 3, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CN(CC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: YIJOFUDGMDRJCT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.4, ALogP 5.73, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: MYQDHXIMPMJXBQ-MNQAAEEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 4241.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)ONCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AQZUWHBMAIRHAI-ZVMIYURWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1040.2
Compound (SMILES): CN(CC(CCN1CCCC(n2c(O)nc3ccccc32)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: VDGIWFABCWUAFZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.52, ALogP 6.63, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): Cc1oncc1/C(S)=N/c1ccc(C(F)(F)F)cc1
InChIKey: PTQSXXWCFKPULH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.28, ALogP 4.01, HBA 3, HBD 1, PSA 38.39, QED 0.51
Compound (SMILES): C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-JXMROGBWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIKey: LDXVCSFYCITJFV-DSITVLBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.66, ALogP 5.4, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): CCC(CC)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: LFRQDTGNFOZLCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 352.45, ALogP 3.34, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): COC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UMHCDJPSWVFZOX-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.35, ALogP 1.88, HBA 5, HBD 1, PSA 78.62, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C(=O)OCc1ccccc1
InChIKey: OBQBEAAEAYNFGT-GOTSBHOMSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.47, ALogP 3.24, HBA 5, HBD 2, PSA 81.78, QED 0.55
Compound (SMILES): COC(=O)[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: SAIRTAPYBUMWDK-IRXDYDNUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 1.67, HBA 5, HBD 2, PSA 81.78, QED 0.76
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)CCCC(=O)O
InChIKey: NDSPUVTWBRRBGT-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.28, ALogP 1.38, HBA 3, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccccc2c1
InChIKey: GQQGUUOAPRUTQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 223.25, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: YZGYKEJWCZUPMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.53, ALogP 2.23, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: USTQWSXTPXSCQL-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.32, ALogP 2.37, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cc(O)no1)C3)N(C)C(C)=O
InChIKey: DEDSPRJAOZIWFP-YXXMBDFVSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.58, ALogP 1.28, HBA 7, HBD 3, PSA 145.08, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCC(=O)O)C3)N(C)C(C)=O
InChIKey: JGCKCYSHUODELU-KKTRPPJXSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.57, ALogP 0.86, HBA 5, HBD 3, PSA 136.12, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(NS(C)(=O)=O)c(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIKey: ITZQFAJJAIZIOH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.57, ALogP 3.93, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)ccc(C(=O)N(C)C)c1N(Cc1ccccc1)Cc1ccccc1
InChIKey: IKJLFCFBYLWKCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.59, ALogP 4.28, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F
InChIKey: WWKUDAJCCSNRRV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]dexamethasone from human progesterone receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.95, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Nc1ccc(C2(C3CCCC3)CCC(=O)NC2=O)cc1
InChIKey: GJLOOXGHQXIRLU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Concentration inhibiting Aromatase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.35, ALogP 2.13, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCC3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RMBOGQJRGCGRGT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ICHOZXKLZAXFTB-NEPJUHHUSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.41, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-GDLZYMKVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): Cc1c(NS(=O)(=O)C(C)C)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: DBYMSGSYNMIMNO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.57, ALogP 5.35, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(C)c1NS(C)(=O)=O
InChIKey: UOITWVQPLDEBKC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c(C)c1N(Cc1ccccc1)Cc1ccccc1
InChIKey: FHVMDLHQUHFDCL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COC(=O)C(=O)[C@@H](N)Cc1ccccc1
InChIKey: TVDOZFYFEUYTOH-VIFPVBQESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 207.23, ALogP 0.3, HBA 4, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIKey: JFFGRTYAQZRQMF-RWBKLUSOSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.53, ALogP -0.96, HBA 7, HBD 5, PSA 199.28, QED 0.19
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: KBIKENJDJYPBNS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.49, ALogP 6.22, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): CN1C(=O)C2=C(NC(CC3CCCC3)N2)N2CC3(CCCC3)N=C12
InChIKey: PBUMHNKGQPUNMR-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.45, ALogP 1.71, HBA 5, HBD 2, PSA 59.97, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIKey: CUBVIRNGTGDSLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.58, ALogP 5.38, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CN(CC(CCN1CCCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: BCMOURGLNMDTBL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 565.55, ALogP 7.02, HBA 5, HBD 1, PSA 61.6, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound is evaluated for in vitro receptor binding affinity against H1 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1O
InChIKey: MIFPHQJIIXSYLJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.47, ALogP 4.65, HBA 4, HBD 2, PSA 74.57, QED 0.5
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: OTTCZZGJYAWECY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.53, ALogP 5.35, HBA 4, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): CC1(C)CSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VQEUETITSOUMDR-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.53, ALogP 1.45, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nnc(-c2ccccc2)o1)C3)N(C)C(C)=O
InChIKey: UCXMBOHIKJZNMQ-GIYJSHOWSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 658.71, ALogP 2.16, HBA 9, HBD 3, PSA 192.11, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3-c3ccccc32)cc1
InChIKey: AROSNMSHTYIBMN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 418.5, ALogP 6.07, HBA 2, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3
InChIKey: MEIJZDBFAKTZAL-QVICYHPESA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 612.76, ALogP 3.4, HBA 6, HBD 4, PSA 136.29, QED 0.22
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cc1
InChIKey: GBOLNTRTRBWONC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.52, ALogP 6, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: RINSDLXTLQIMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 31.09 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.59, ALogP 4.76, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=O
InChIKey: JRIZOGLBRPZBLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43C=O)C1CCC2=O
InChIKey: DVDSCBZPGQBFFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): NC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIKey: IXXLKQZULGARNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.56, ALogP 4.27, HBA 3, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CN1C(=O)C2(CCCCN3CC=C(c4ccccc4)CC3)CCCc3cccc1c32
InChIKey: JIRCLBZTHLKVQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.57, ALogP 5.2, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CN(CC(CCN1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: KVWYIQSSLORAOG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 535.52, ALogP 7, HBA 3, HBD 1, PSA 52.23, QED 0.26
Compound (SMILES): CN(CC(CCN1CCC(n2cnc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: UZKOIIVAUWWAMY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 535.52, ALogP 6.93, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O)C1CC1
InChIKey: WTOORHANEMAYPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.44, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: RIXMIOPSNNGXFZ-RDBSUJKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)cc1
InChIKey: JSGFVHXKEVDABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 229.3, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(O)cc1
InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3ccccc3-c3ccccc32)cc1
InChIKey: DPARHLVHKXHJKH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.52, ALogP 6.12, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): O=c1oc2ccccc2cc1-c1cccc(O)c1
InChIKey: VQERDEBQCCIXLI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1
InChIKey: NTKWRAAWKFNECW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane synthase P450 TXA2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIKey: NQOHJWWGDGNCFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.57, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.63