lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: YMUBVNOOHWSKFS-MYGLTJDJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: NCRTXTOOWLTIEL-LRSLUSHPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: OSJUGTDOLQDPEG-CWBXHPNXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: KOSFSUYNKQIHHY-BJESRGMDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: HFSFLGRKJKFEHR-CWBXHPNXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: BUJLFEPBWLGNBZ-NEWJYFPISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor by solid phase binding assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 687.8, ALogP -1.78, HBA 8, HBD 7, PSA 247.43, QED 0.08
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KJXOYJXMFGXDRR-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.28, HBA 10, HBD 4, PSA 166.51, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-RRPNLBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-VWLOTQADSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CN(C)C2
InChIKey: KVVJWXBYIMMQTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.4, ALogP 5.08, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1
InChIKey: HDRIBIYPLKZUDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
InChIKey: SIQQBFWEHZXLAO-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human caspase 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.48, ALogP 2.3, HBA 6, HBD 4, PSA 150.9, QED 0.36
Compound (SMILES): CNCc1cc(Br)ccc1Oc1ccc(SC)cc1
InChIKey: MFIMYVJYQZCFGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.27, ALogP 4.68, HBA 3, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1ccc(C#CCCN2CCOCC2)cc1Oc1ccc(SC)cc1
InChIKey: OARTTZNTSJLCDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(CCCCN2CCSCC2)ccc1Oc1ccc(SC)cc1
InChIKey: JVYJGMIWWGWCJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 416.66, ALogP 5.29, HBA 5, HBD 1, PSA 24.5, QED 0.42
Compound (SMILES): CNCc1cc(CCCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: OITIJKINXHWSKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.69, ALogP 5.27, HBA 5, HBD 1, PSA 27.74, QED 0.38
Compound (SMILES): CNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: KSRMXPIAWHFMID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.67, ALogP 5.02, HBA 5, HBD 1, PSA 27.74, QED 0.39
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: YQYIKKPJWMTPST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.4, ALogP 4.42, HBA 3, HBD 1, PSA 65.25, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
InChIKey: SCWDIXHHIUWDED-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.3, ALogP 3.46, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1c[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)n1
InChIKey: JBAQDPIFUIUCNE-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)cnc1C
InChIKey: WHUBOKOSZQHFMF-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 343.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(C)[nH]c1=O
InChIKey: TWSRDAXUNZOGLO-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C
InChIKey: DTNHVTPFYKNWRV-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 208.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(C)[nH]c1=O
InChIKey: HWDRXUZQHRTTNY-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 269.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.47, ALogP 1.33, HBA 5, HBD 4, PSA 121.1, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCc1nc(C)c(C)[nH]c1=O
InChIKey: PIBSPZBPWRXUQW-INIZCTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.44, ALogP 0.94, HBA 5, HBD 4, PSA 121.1, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O
InChIKey: WDZPUCTUFBNLJB-HNNXBMFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 698.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.42, ALogP 0.9, HBA 5, HBD 4, PSA 121.1, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: JEGWUGKGNRTWAQ-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.57, ALogP 2.61, HBA 5, HBD 4, PSA 121.1, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: PGAGKGJAPYCCML-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.59, ALogP 3, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: RMDHBUSXNKWAQY-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.59, ALogP 2.8, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: WWIITMRTVKXCDD-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 476.62, ALogP 3.19, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: PFRMPRUILAXAIG-VWLOTQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: RLTVFWLIKGNVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.47, ALogP 5.98, HBA 4, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LOJORHPOXAEPAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.5, ALogP 6.29, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: BVFYJVGNRKVVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.53, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)c2)ccc1OC(C)(C)C(=O)O
InChIKey: VSZYTEINNZOPPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.92, ALogP 6.63, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HSTVLXWZJQXEFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.46, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
InChIKey: CTYVDIYMCVWPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.37, ALogP 6.74, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: SOKGUCREKPAHNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 555.47, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: KJSHBUOTUBSIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 579.57, ALogP 7.77, HBA 5, HBD 2, PSA 94.09, QED 0.2
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: ZLJFPKMNDWYDBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.5, ALogP 5.99, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: FGPOTUPYQZSXAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(Cl)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: QNZSBQPWPIGOBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.95, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: PMPUQJLQCPEQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.5, ALogP 6.17, HBA 5, HBD 2, PSA 94.09, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: JXSFJFACNMJREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.53, ALogP 5.28, HBA 5, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LVTFMCYHAXZDHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.5, ALogP 5.27, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DAATXYRCHMUOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: LJWSDVCKSQBSFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: SRVDNSQKPDOZJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: DKIFKNHRBFRHBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HNESZXCOTZCFMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIKey: SWUZQDVMRRMTCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.48, ALogP 6.06, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: NXOVPNGYQKFFLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: CVKRLGZUCIHMHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4ccc(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: HCQZMPXPNBXDCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: IKOKYJMUUWLNCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
InChIKey: UWORFOWXVNUTEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: DCPNQRIWTPRDLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.38, ALogP 6.52, HBA 3, HBD 3, PSA 91.42, QED 0.26
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: LCOLZKUTZKYABX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.96, ALogP 5.88, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: RNGBTTOZWKPKDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.96, ALogP 6.18, HBA 3, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: SYVYIPUEDUCDLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.99, ALogP 6.19, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: OLSUHVQNYCQQTK-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 537.03, ALogP 7.14, HBA 4, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: WQCJKMGDGUHOFD-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.06, ALogP 7.87, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): C#CCNC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: WIIMOPLUSIGAGH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 637.69, ALogP 4.63, HBA 7, HBD 3, PSA 112.77, QED 0.18
Compound (SMILES): O[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DIYWRNLYKJKHAM-MDOVXXIYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.37, ALogP 2.51, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): C=CCNc1ccc(C(=O)O)cn1
InChIKey: LOLMTHLRZHBMAD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 178.19, ALogP 1.38, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CCC(CC)Nc1ccc(C(=O)O)cn1
InChIKey: PLVZBCKDMZBALF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a receptor transfected in CHOK1 cells assessed as reversal of forskolin induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.26, ALogP 2.38, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CC(C)CNc1ccc(C(=O)O)cn1
InChIKey: YNUSAOSZLXIIHK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a receptor transfected in CHOK1 cells assessed as reversal of forskolin induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 194.23, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): C#CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: QLUQZZRKCLEVOY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 638.68, ALogP 5.05, HBA 8, HBD 2, PSA 109.97, QED 0.15
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: NZNDLBKRQMQGED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1477.55
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: DPWQOJWZSJLMDN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1521.61
Compound (SMILES): C#CCNC(=O)CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCC)cc2)nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12
InChIKey: XPULMKWNGQNTJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 709.75, ALogP 4.56, HBA 9, HBD 3, PSA 139.07, QED 0.11
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: YFMDGLOYKCFWNF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1619.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: KFWXURTYWIRTAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1663.76
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(OC)cc12
InChIKey: ZAIKPEWFCSQNQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.47, ALogP 5.91, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIKey: BWKBVEVEQOCSCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 354.45, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCc2cn(CCOCCOCCOCCOCCn3cc(CNC(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)nn3)nn2)Cc2ccccc2)cc1
InChIKey: BCVFRJFPAFGAIY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1707.82
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(OC)cc1-2
InChIKey: ZNHVPFVYQXICIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 382.54, ALogP 6.94, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(O)cc1-2
InChIKey: UNSSGNVPLKLAPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 368.52, ALogP 6.64, HBA 3, HBD 2, PSA 49.69, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1
InChIKey: KSZWMOALLGAWTD-STZFKDTASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: MAKLPSKEADWFJA-STZFKDTASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: BCWFPQLVRPXRGU-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human protein-tyrosine phosphatase 1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCc4ccccc4)c3)C2=O)cc1
InChIKey: FXYLPIOJECCPIZ-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc4ccccc34)C2=O)cc1
InChIKey: PCZJWZZBGVJQHA-UNOMPAQXSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 4.77, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc4ccccc4c3)C2=O)cc1
InChIKey: AWODTHFLZJZNRS-UNOMPAQXSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.43, ALogP 4.77, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O
InChIKey: QZDNSDYYDJVQFV-SXGWCWSVSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 385.4, ALogP 3.34, HBA 6, HBD 2, PSA 104.14, QED 0.76
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1
InChIKey: OMKLGAAQSMALAO-DHDCSXOGSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(O)c3)C2=O)cc1
InChIKey: VGIQJKKZERMGHY-DHDCSXOGSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: RYZQKLTUQIPHKF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: PAHJVMKIXDIYKN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 324.13, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: UNBQMUNNSLPLLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.16, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C
InChIKey: UXBYKUXVPASURW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: LNJSERBKBKMOEC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 338.16, ALogP 4.85, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCCc1nnn(-c2c(Br)cc(C(F)(F)F)cc2Br)c1C
InChIKey: QJMNBCZNCXOESN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 427.06, ALogP 5.07, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC
InChIKey: YAXTZZABGYDKTP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1c(CC)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: KUXBAJOCTMNSJW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 352.19, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC
InChIKey: VSMLXCOYNZCZCB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 366.21, ALogP 5.5, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CO
InChIKey: RACLCHHASISYPU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1c(CO)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: CWUCKIADERNOQA-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 354.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCl
InChIKey: FXXAEVWLAOMRSI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCCc1c(CCl)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: JELPBSMFTLNZQE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 372.61, ALogP 5.28, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ADNPLDHMAVUMIW-CUZNLEPHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1347.66
Compound (SMILES): O=C(O)Cc1ccc2c(c1)OCCO2
InChIKey: BVRNERFWPQRVJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.08, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIKey: HGUMOPZYRIFNRE-NVAZTIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1191.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: VWZGDJIFNOBMMB-DYIQZKFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1290.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: MXTQBPBXNQHASJ-BHEJXMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1306.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: HMZBUUAKDIVOFX-KWWDQKRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1249.55
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c(c1)OCCO2
InChIKey: REEHPTZXDPTHNZ-ZETCQYMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood after 15 mins
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 208.21, ALogP 1.65, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ccc1Cl
InChIKey: SZEATWKNDKWXLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.96, ALogP 3.7, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl
InChIKey: NSYQKMCQOMBSNE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 386.97, ALogP 4.75, HBA 2, HBD 2, PSA 41.13, QED 0.78