lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3CCCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CUGSGWYMBUMSOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.4
Compound (SMILES): COC(C)(C)CCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: IEDLKCWENXRGTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 496.58, ALogP 4.52, HBA 6, HBD 1, PSA 81.01, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN(C3CC3)C3CC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: AMVUYMPRVIDZMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 551.63, ALogP 4.86, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: FQWJOAGZEYMASE-YLKCYHHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.49, ALogP 3.48, HBA 7, HBD 1, PSA 93.37, QED 0.39
Compound (SMILES): CC(C)CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: WGXXTIHJEXZLJF-LODFRUGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 527.57, ALogP 4.5, HBA 7, HBD 1, PSA 93.37, QED 0.31
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3C(=O)CSC3=O)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: PXPSNIUEMVGLPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 571.6, ALogP 3.93, HBA 8, HBD 1, PSA 109.16, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: QXPHIRCHQSOMMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 3.29, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: LLGOZDNWSZVDOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 534.63, ALogP 3.54, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(F)(F)CC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: RZVMBDPRBHKUAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 570.61, ALogP 3.79, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(Cl)c1
InChIKey: PZICIGRTMMYGOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 555.05, ALogP 3.81, HBA 6, HBD 2, PSA 94.89, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1CN1CCC(NC(=O)c2cc(=O)c3ccc(F)cc3o2)CC1
InChIKey: DMGSWCYGFARROW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 550.63, ALogP 3.16, HBA 7, HBD 2, PSA 104.12, QED 0.42
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: PXIGCJZSDMJLTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 552.62, ALogP 4.28, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccccc2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: FCCZSKATTXDLOB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant GST-Tie2 by HTRF method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.46, ALogP 7.55, HBA 4, HBD 3, PSA 93.18, QED 0.22
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CXUVPVMNMZKERT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-6XHis-VEGFR2 by HTRF method
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 540.9, ALogP 8.2, HBA 4, HBD 3, PSA 93.18, QED 0.2
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-6XHis-VEGFR2 by HTRF method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CUUVDXRUAQXJBV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.83, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: XHSJLIVIOWHYQO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.04, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: SXLKSZQOUGOJGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 599.82, ALogP 7.81, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: GLQKOPFSKTXMBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.57, ALogP 5.22, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SHAFCOFWNARKDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.6, ALogP 5.53, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TWCLCEJEWNFRIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C#Cc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: ZNVBHGZWKBGMOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QQWLHACUUDXPDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Clc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VXDYSIRIWFJKDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Clc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: RUXYPQKVSNTODL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1CCCCC1)CC2
InChIKey: QHWSFZBBZXHNKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.47, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2
InChIKey: CETJXLHSMTXXPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Fc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: YLNCHDUZZUUTSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 408.56, ALogP 5.36, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2
InChIKey: PJAYESDXFUNVMS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: OJZBNIZQGHEHOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 415.58, ALogP 5.1, HBA 4, HBD 0, PSA 39.5, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccsc1)CC2
InChIKey: IWTNZBURNLPQET-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.45, ALogP 2.68, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1Cl)CC2
InChIKey: ZZGMDVZBHCTYDZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 355.87, ALogP 3.27, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: IEAJIOYCAZAKHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.57, ALogP 5.13, HBA 5, HBD 0, PSA 58.85, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TXSBAVHEFNFOJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: KEDOVCNKPNVSAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: CEZQZTCBEIVYHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.45, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FBOHFXXSWQUWPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.48, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQFIBOUMMLVIND-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.51, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VKNVUSIACZZCCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): FC(F)(F)Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SMMVELORIHFJCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.57, ALogP 6.12, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): NC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: ZKDZHSAMEVMGFN-IZAXUBKRSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 399.5, ALogP 4.01, HBA 6, HBD 2, PSA 91.46, QED 0.51
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJAKASJNDYDJES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.67, ALogP 5.95, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
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): COc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: PJOPOUWRRPPODZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: KGXVLSBKFYJYCG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SVIAKBGHBKXSEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: RAEUXCRVYZPPCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: MWVCQJIYVWMESH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: XHVBANRDQDBXCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.64, ALogP 5.29, HBA 4, HBD 0, PSA 18.95, QED 0.55
Compound (SMILES): CCCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IEYSZWAZVZLXMA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.53, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QDBGJDVAAFHJJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 391.56, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)C1CCCC1)CC2
InChIKey: KBBASJSNJUAETB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: MLVHNSLPGKIYBU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 397.52, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIKey: CYUOYAHXHKYGLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.56, ALogP 4.3, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2
InChIKey: OPXFEIJQXDAPEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1F)CC2
InChIKey: GOCDZUODHAZKGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 415.51, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1Cl)CC2
InChIKey: WQORCLHRRWRFRW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZSYIYUSNUHKATO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.55, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2
InChIKey: JOQDUMOMWHMJQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 5081 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KSPKRQXUKZRGJM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.58, ALogP 4.82, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: VZIPEFHBXCQMEJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(Cl)c1)c1cccc(Cl)c1)CC2
InChIKey: ZSGHKNFFVYSPKO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 4628 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2
InChIKey: GPNRKVNAMNPYNQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2
InChIKey: YZNPTLIZBFIOBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: YROLXDODAUVJLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCc3ccccc31)CC2
InChIKey: FSQXIBWOJFQYMW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 375.52, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21
InChIKey: ZIXQUQCWRLXDRC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(F)c31)CC2
InChIKey: BMBYGEWAZCUDPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(F)cc31)CC2
InChIKey: QALXNWGBEHNMHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(F)cccc31)CC2
InChIKey: YTTZUCWHSUQLJS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(Cl)c31)CC2
InChIKey: LUTRYIHVLIPQAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(Cl)cc31)CC2
InChIKey: NPIDMNLGLLNKTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(Cl)cccc31)CC2
InChIKey: PHIUGKIKOMWSRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(Cl)cc21
InChIKey: FIWWFDLSIXYQPE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.99, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(F)cc21
InChIKey: CSIRVBQGCZSQNO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.53, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: GAXICRLQZFWIKP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 458.43, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by fluorogenic assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by fluorogenic assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YLNOGPJREAMGJN-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 595.53, ALogP 5.24, HBA 6, HBD 4, PSA 135.12, QED 0.08
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: GTOCVTGKLQYQMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: HXMSGYRSZQMYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: VQMKNQCYRARFEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: SKNMBSOAQOXCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIKey: LPJXWMSBQMJCDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LFEZDWBBQLHEMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced migration of human peripheral blood monocytes
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.59, ALogP 7.95, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)c(F)ccc2n1
InChIKey: PKJLFLQAZPNLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: SHPCYESCSNRVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: XJPPJJAODBUHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VAVZXPZGWYPIMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCN(CC)CCCC(NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)C(C)C
InChIKey: XFXXRSCPBSTFIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 595.62, ALogP 8.03, HBA 5, HBD 1, PSA 59.39, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-LJQANCHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(C[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-LJQANCHMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(C[C@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: LMIDTIHLIAUTKA-AZUAARDMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 499.57, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: JCVVPJQKEKNZSD-RTWAWAEBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IHRRAJSHRLAXAQ-GGAORHGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.63, ALogP 5.12, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: QOFIKIPUVAEFJX-ZJSXRUAMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.63, ALogP 4.97, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IRBSFNODBMYMJG-IAPPQJPRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 589.7, ALogP 5.95, HBA 5, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: QIXBOOVPFRZHQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H]-AdoMet after 20 mins by scintillation counter
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43