lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cccnc1
InChIKey: YWRTYBHTZODBDT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 341.37, ALogP 1.57, HBA 5, HBD 1, PSA 80.76, QED 0.89
Compound (SMILES): CCc1ccccc1OCC(=O)N1CCOCC1
InChIKey: OHBNIJCKIIYSBQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1500000 nM (pChEMBL 2.8239998817443848)
Descriptors: MW 249.31, ALogP 1.49, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: UHRSWVOHVBCTHT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 342.42, ALogP 0.61, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)cc(C(C)C)c1Cl
InChIKey: LLOCGZTZARPYAX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 576000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 311.81, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCOc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: GDJNQCRCAFHDLJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 576000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 265.31, ALogP 1.32, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: BTDKTUBPVBEYGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: XXAJNKNWDIGHGD-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCC(=O)N1CCOCC1
InChIKey: JJFUBSKQYPNMPA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 263.34, ALogP 2.05, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Nc1cccc(OCC(=O)N2CCOCC2)c1
InChIKey: SQKMJEPQICGMPL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 236.27, ALogP 0.51, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)ccc1C(C)C
InChIKey: QWPQFGOZPLYZPW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 187000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 277.36, ALogP 2.36, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: ZLQOHQLIGXHEQO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 576000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 265.26, ALogP 0.65, HBA 5, HBD 0, PSA 57.23, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)N2CC(C)OC(C)C2)cc1C
InChIKey: APWJQOYUXDZLLN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 277.36, ALogP 2.32, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1cc(OCC(=O)N2CC(C)OC(C)C2)cc(C)c1Cl
InChIKey: COHLZOQRXJFCBF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 311.81, ALogP 2.97, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CC1CN(C(=O)COc2ccccc2Cl)CC(C)O1
InChIKey: YDHBRJUDKBCXPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 283.76, ALogP 2.35, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)N2CCOCC2)cc1
InChIKey: VNKAWTKRHIUZOW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 283.35, ALogP 0.63, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): CC(C)c1ccc(SCC(=O)O)cc1
InChIKey: ZNIRMVHGXAGJJF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 210.3, ALogP 2.99, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)O)cc1
InChIKey: OBKVXCBERJOPHQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 426000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 323.41, ALogP 2.21, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)OCCCc2cccnc2)cc1
InChIKey: OEKIMMDQGPSODM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 442.58, ALogP 3.7, HBA 6, HBD 0, PSA 68.73, QED 0.34
Compound (SMILES): COc1ccc(CCC(=O)N2CCOCC2)cc1
InChIKey: JCYLQVDGDCFVDZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 204000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 249.31, ALogP 1.49, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)N1CCOCC1
InChIKey: UYUYDGNUIQSIJW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 578000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 219.28, ALogP 1.48, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)c1ccc(CCC(=O)N2CCOCC2)cc1
InChIKey: JFZJKJXRRUHNON-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.37, ALogP 2.6, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1
InChIKey: ZFUFRDRUDRIRLP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.38, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: OIKBKPMWVRBXOV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): N#Cc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: ZJPPZLOGRKAZHT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 316.39, ALogP 4.08, HBA 5, HBD 0, PSA 54.5, QED 0.57
Compound (SMILES): CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIKey: RALNLQYPLYWQRT-QURGRASLSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.55, ALogP 2.06, HBA 10, HBD 5, PSA 242.95, QED 0.22
Compound (SMILES): Fc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c(Cl)c1
InChIKey: QXUWSKAPXVQYOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.81, ALogP 5, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Nc1nc(-c2nc3ccccc3[nH]2)cs1
InChIKey: QNFRWSFKMIBEFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: FVJPKLSAOOKJNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: MKXADKWNFKWNQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccccc1F
InChIKey: KSOXYCXRFKLDEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): c1ccc2c(c1)nc(-c1cscn1)n2CCCc1nnn[nH]1
InChIKey: SCRZQWLBNFQKGL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1500000 nM (pChEMBL 2.8239998817443848)
Descriptors: MW 311.37, ALogP 2.31, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)N2CCCCC2)cc1
InChIKey: KHHGUYDZFNKACA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 167000 nM (pChEMBL 3.7799999713897705)
Descriptors: MW 285.33, ALogP 1.74, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1
InChIKey: YXKBCWWBQVEINW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 552000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 282.37, ALogP 2.03, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)N1CCCCC1
InChIKey: WSAOWKJCGBXYBL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 299000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 319.22, ALogP 2.59, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1
InChIKey: ZPFSBNWSSDXIRR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 289000 nM (pChEMBL 3.5399999618530273)
Descriptors: MW 254.35, ALogP 2.14, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1)N1CCCCC1
InChIKey: RWCQKDYEPAQWKE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 319000 nM (pChEMBL 3.5)
Descriptors: MW 258.32, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)N2CCCCC2)c(C)c1
InChIKey: FQXYHEGHECDUCK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 287000 nM (pChEMBL 3.5399999618530273)
Descriptors: MW 268.38, ALogP 2.45, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)N2CCCCC2)c1
InChIKey: FKOZHNHYOJHVIG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1860000 nM (pChEMBL 2.7300000190734863)
Descriptors: MW 268.38, ALogP 2.45, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ccc(NS(=O)(=O)N2CCCCC2)cc1
InChIKey: CWSZHBQRCOKIPI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1225000 nM (pChEMBL 2.9119999408721924)
Descriptors: MW 284.38, ALogP 2.23, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1Cl
InChIKey: KYHNKIMTEBFXQN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 135000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 288.8, ALogP 2.79, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)N1CCCCC1
InChIKey: IWVLYOKIPNKJSC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 3700000 nM (pChEMBL 2.431999921798706)
Descriptors: MW 288.8, ALogP 2.79, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCC1
InChIKey: GZGNHUOFDVZNBC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 155000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 309.22, ALogP 3.14, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)N1CCCCC1
InChIKey: JXHZMFDEWDIXIH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 3700000 nM (pChEMBL 2.431999921798706)
Descriptors: MW 330.41, ALogP 3.73, HBA 3, HBD 1, PSA 62.55, QED 0.8
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12
InChIKey: VYVDAYMGVDTUOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.44, ALogP 3.74, HBA 4, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: ZNNCXSVPJQOPBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.41, ALogP 5.2, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc(NCc2ccccc2)cc1
InChIKey: LIJJGMDKVVOEFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccc(NC(C)c2ccccc2)cc1
InChIKey: QKBUMGWVDNFABU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.31, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(NCc2ccccc2)cc1
InChIKey: KEVOWRWHMCBERP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.28, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc(CNc2ccccn2)cc1
InChIKey: WYHXNQXDQQMTQI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIKey: PYQXVPUBSSDVCT-RQZCQDPDSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.36, ALogP 3.19, HBA 7, HBD 1, PSA 106.72, QED 0.41
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1
InChIKey: DETOLMLOYLGMIB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 340.43, ALogP 3.9, HBA 5, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NCc1nc2ccccc2s1
InChIKey: ZFULTPFZJGEELB-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 354.46, ALogP 3.58, HBA 5, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2s1)OCc1nc2ccccc2[nH]1
InChIKey: BCJQBEVYTSNOFA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 324.37, ALogP 3.92, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1
InChIKey: LAYDDMGCESDLDU-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.38, ALogP 3.49, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): COc1cccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc12
InChIKey: KYNCQJBRKHRSIX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): COc1ccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc2c1
InChIKey: TYBRGTOCRZCDLR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): COc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: BRTBLQKMUVXCPU-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: JPWWZYLEZHPUGI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.41, ALogP 3.8, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccc(F)cc2s1
InChIKey: UOXXMPTZGKDCGX-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.37, ALogP 3.63, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): N#Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: YYLNAQZDSMUFDW-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.39, ALogP 3.37, HBA 5, HBD 3, PSA 106.49, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: MCIMIXODSSBKDL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.47, ALogP 2.9, HBA 6, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3ccc(-c4ccccn4)s3)sc2c1
InChIKey: QKCXFBXHOIPWFS-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.56, ALogP 4.15, HBA 7, HBD 2, PSA 101.05, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccnc3)sc2c1
InChIKey: FWDBQASAYPFFOM-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.05, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccs3)sc2c1
InChIKey: SOBWOUGEQIBIEL-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCCc3cnc[nH]3)sc2c1
InChIKey: JBSXJNZIPDHTLI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 1.79, HBA 6, HBD 3, PSA 116.84, QED 0.64
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1
InChIKey: YRZJPNJCSYHHQX-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.46, ALogP 4.52, HBA 4, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1nc(-c2ccccc2)cs1
InChIKey: VVVIVRROAZHDAR-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 375.46, ALogP 4.52, HBA 4, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1
InChIKey: JLECXGJGBGFQLF-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.52, ALogP 5.01, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)s2)cc1
InChIKey: ZTNDIUYXUCXBDY-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.55, ALogP 4.11, HBA 6, HBD 4, PSA 125.79, QED 0.34
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)O)cc2)s1
InChIKey: BZPZQNPVPBQURJ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 451.53, ALogP 4.7, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: ISAYNGLSLJAWMI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 477.4, ALogP 5.71, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(-n3ccnc3)cc1)C2
InChIKey: VIBZWBFABDSSKX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.7, ALogP 3.65, HBA 9, HBD 0, PSA 81.19, QED 0.23
Compound (SMILES): CCc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: FVCSRWSONCYMPB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.69, ALogP 4.03, HBA 7, HBD 0, PSA 63.37, QED 0.27
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C(C)(C)C)cc1)C2
InChIKey: IEKFIZICLFDORP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 601.74, ALogP 4.76, HBA 7, HBD 0, PSA 63.37, QED 0.26
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: YWXWWLFOSYCWIB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.08, ALogP 4.12, HBA 7, HBD 0, PSA 63.37, QED 0.28
Compound (SMILES): COc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: SAZWCZURAAVQSN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 575.66, ALogP 3.47, HBA 8, HBD 0, PSA 72.6, QED 0.27
Compound (SMILES): CSc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: CMTGTUPQRGVTHE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 591.73, ALogP 4.19, HBA 8, HBD 0, PSA 63.37, QED 0.24
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIKey: RPWAWOSYDIWRBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 613.63, ALogP 4.48, HBA 7, HBD 0, PSA 63.37, QED 0.25
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: JDBWDMBFMDPAKH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 623.73, ALogP 2.87, HBA 9, HBD 0, PSA 97.51, QED 0.25
Compound (SMILES): CCSc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: RJBKPNBOIDAQBD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 605.76, ALogP 4.58, HBA 8, HBD 0, PSA 63.37, QED 0.22
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1cccc(Cl)c1)C2
InChIKey: AYSIDPWCVRGUGA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 580.08, ALogP 4.12, HBA 7, HBD 0, PSA 63.37, QED 0.28
Compound (SMILES): Cc1ccccc1CN1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1
InChIKey: PDQCJZJFEPQKRT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 559.66, ALogP 3.77, HBA 7, HBD 0, PSA 63.37, QED 0.3
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: AKKQMPVUZWTXBG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 614.52, ALogP 4.77, HBA 7, HBD 0, PSA 63.37, QED 0.26
Compound (SMILES): Cc1cc(Cl)ccc1CN1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1
InChIKey: UKFXMFODKVUUPA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 594.11, ALogP 4.43, HBA 7, HBD 0, PSA 63.37, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: LSOURRCAOWIPMJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.69, ALogP 4.08, HBA 7, HBD 0, PSA 63.37, QED 0.29
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)sc2ccccc12
InChIKey: GBQXEIGMFIPHBT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 615.75, ALogP 4.99, HBA 8, HBD 0, PSA 63.37, QED 0.22
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1nc3ccccc3n1C)C2
InChIKey: UJIDFRPEHKUDFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.69, ALogP 3.35, HBA 9, HBD 0, PSA 81.19, QED 0.25
Compound (SMILES): Cc1c(CN2CCc3[nH]c(=O)n(CCN(C)CCc4ccccn4)c(=O)c3C2)sc2ccccc12
InChIKey: RSQLPCDHEBBQIL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.65, ALogP 3.19, HBA 7, HBD 1, PSA 74.23, QED 0.41
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3C)C2)sc2ccccc12
InChIKey: RFUTZXKXQWZZAG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 3.2, HBA 8, HBD 0, PSA 63.37, QED 0.37
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3CC3CCCCC3)C2)sc2ccccc12
InChIKey: LSHRYESREHPTKJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 585.82, ALogP 5.24, HBA 8, HBD 0, PSA 63.37, QED 0.25
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3ccccc3)C2)sc2ccccc12
InChIKey: CKXBNWWRXBYJLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.77, ALogP 4.71, HBA 8, HBD 0, PSA 63.37, QED 0.24
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3ccccc3F)C2)sc2ccccc12
InChIKey: XPLFJWZQERBCOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.76, ALogP 4.85, HBA 8, HBD 0, PSA 63.37, QED 0.23
Compound (SMILES): Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3C(F)(F)F)C2)sc2ccccc12
InChIKey: IUUWULWFDTYCPB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 665.76, ALogP 5.87, HBA 8, HBD 0, PSA 63.37, QED 0.17
Compound (SMILES): CCc1ccc(CN2CCc3c(c(=O)n(CCN(C)C)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: BJQJIQFGCVMLRR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.58, ALogP 3.02, HBA 6, HBD 0, PSA 50.48, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)CC(C)C)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: MTAHMKQTFODPEX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.66, ALogP 4.1, HBA 6, HBD 0, PSA 50.48, QED 0.42
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)Cc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: XGURAZVFVAKWSE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 559.66, ALogP 4.04, HBA 7, HBD 0, PSA 63.37, QED 0.31
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: LQAIYGISSMMWQL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.61, ALogP 3.65, HBA 6, HBD 1, PSA 59.27, QED 0.55
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4C)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: MHSAZRNRLVUKIR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.64, ALogP 4, HBA 6, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4CC(C)C)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: NJYDXWWAPTWRLL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 564.72, ALogP 5.02, HBA 6, HBD 0, PSA 50.48, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4C4CCCC4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: QJMYPUOUIDONAU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 576.73, ALogP 5.31, HBA 6, HBD 0, PSA 50.48, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4Cc4ccccc4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: ISNGXRPSKCDGJO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 598.74, ALogP 5.57, HBA 6, HBD 0, PSA 50.48, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCCN4Cc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: NFSVFVSAVLFOGI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 599.73, ALogP 4.96, HBA 7, HBD 0, PSA 63.37, QED 0.29
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCCN1CCc1ccccn1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: OVDCJBUZBMVLSU-HHHXNRCGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 620.14, ALogP 5.04, HBA 7, HBD 0, PSA 63.37, QED 0.26
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@@H]1CCCCN1CCc1ccccn1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: OVDCJBUZBMVLSU-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 620.14, ALogP 5.04, HBA 7, HBD 0, PSA 63.37, QED 0.26
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCNC4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: NNYSCEKARXXACN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.61, ALogP 3.51, HBA 6, HBD 1, PSA 59.27, QED 0.55
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: DOGMLUOACWVFHA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 3.85, HBA 6, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(CC(C)C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: RGEVUXIWFRBFJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.72, ALogP 4.88, HBA 6, HBD 0, PSA 50.48, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(C5CCCC5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: NZSDKYVGCXLJBU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 576.73, ALogP 5.17, HBA 6, HBD 0, PSA 50.48, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(Cc5ccccc5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: LGZCPDJXYFESET-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 598.74, ALogP 5.42, HBA 6, HBD 0, PSA 50.48, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(Cc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: RTDFPRBOVNIPCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 599.73, ALogP 4.82, HBA 7, HBD 0, PSA 63.37, QED 0.29
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCCN(CCc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: ZJUVUSLUDJXXPT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 613.75, ALogP 4.86, HBA 7, HBD 0, PSA 63.37, QED 0.27
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCN1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: JXRZZUPPJWMGBX-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.98, ALogP 3.3, HBA 6, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCN1C1CCCC1)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: AUTSCZOWVXPUGG-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 569.1, ALogP 4.96, HBA 6, HBD 0, PSA 50.48, QED 0.4