lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/Oc3ccccc3)CC(C)(C)N4)cccc12
InChIKey: YLJMGVLCUSPNRZ-NJZRLIGZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.49, ALogP 6.8, HBA 3, HBD 2, PSA 49.41, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OCc3ccccc3)CC(C)(C)N4)cccc12
InChIKey: AWWXSWMNIGJPHA-WEMUVCOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 445.51, ALogP 6.94, HBA 3, HBD 2, PSA 49.41, QED 0.33
Compound (SMILES): COC(=O)C(C)(C)O/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4c(C)c[nH]c34)c(F)c21
InChIKey: NFYJVUPADUMVIG-UXHLAJHPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.51, ALogP 5.69, HBA 5, HBD 2, PSA 75.71, QED 0.39
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C(=O)O)CC(C)(C)N4)cccc12
InChIKey: OQQZSNNSAXZWOI-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.48, ALogP 5.6, HBA 4, HBD 3, PSA 86.71, QED 0.46
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: HIEURQCNSGIVBQ-ITYLOYPMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.83, ALogP 4.68, HBA 4, HBD 3, PSA 69.64, QED 0.54
Compound (SMILES): O=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: SEVHTONQYXGODI-QMMMGPOBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 226.16, ALogP -0.26, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): C=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: VZTRXSLJCSNNPV-VIFPVBQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.19, ALogP 0.73, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: UXYOZHSRSIIWTB-FJXKBIBVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 258.2, ALogP -1.11, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc[nH]1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: GGYQXCAHRCUXDL-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAmPRTase by spectrophotometric analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 379.5, ALogP 3.87, HBA 2, HBD 2, PSA 65.2, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cn3cnc4ccccc4c3=O)o2)n1
InChIKey: RZFILLICXMQGND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.37, ALogP 2.99, HBA 6, HBD 1, PSA 90.02, QED 0.6
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)c2ccccc2N)nc2ccccc12
InChIKey: IWABXBMRPNESFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 320.36, ALogP 2.09, HBA 4, HBD 3, PSA 119.28, QED 0.38
Compound (SMILES): CCOc1ccc2nc3cc(/N=C/c4ccco4)ccc3c(N)c2c1
InChIKey: UBZYXGKCPPTJDU-WSDLNYQXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 4.71, HBA 5, HBD 1, PSA 73.64, QED 0.43
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: KUUDCXGUWLYZPK-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.46, ALogP 2.08, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: KUUDCXGUWLYZPK-SCRDCRAPSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.46, ALogP 2.08, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-SCRDCRAPSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: SGJNLUHSLLRODE-DYEKYZERSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: GLDQUPKNVVPTGP-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.51, ALogP 2.86, HBA 5, HBD 3, PSA 100.19, QED 0.7
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: QOXLHCAPRYUQAH-ZMSDIMECSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.6, ALogP 3.88, HBA 5, HBD 3, PSA 100.19, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: JWRIWXMEJYFPGI-AVDPDVQASA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.6, ALogP 3.64, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1
InChIKey: YBLZQYNHOUGJIW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.48, ALogP 2.61, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SKRHDNAURICTLH-AUJRIZCKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.57, ALogP 3.49, HBA 5, HBD 3, PSA 100.19, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SKRHDNAURICTLH-PSGMQZRDSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.57, ALogP 3.49, HBA 5, HBD 3, PSA 100.19, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1CN2CCC1CC2
InChIKey: LSMLUMRJVVLATC-AWEZNQCLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 1.37, HBA 6, HBD 3, PSA 103.43, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NCc1ccccc1
InChIKey: CCBRPMFCKGSWFQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 2.48, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC(C)(C)c1ccccc1
InChIKey: SVACBJJCDKJNBI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.51, ALogP 3.22, HBA 5, HBD 3, PSA 100.19, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCc2ccccc21
InChIKey: GHEZILJZCGFHBE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.49, ALogP 2.97, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NN1CCCC1
InChIKey: KBATXOWEPOXWPL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.29, HBA 6, HBD 3, PSA 103.43, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: TZLHDNGXJDMGEW-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 2.44, HBA 5, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1O[C@@H]1C[C@@H]2CC[C@H]1C2
InChIKey: TZLHDNGXJDMGEW-MBNYWOFBSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.47, ALogP 2.44, HBA 5, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: XCVYWQFNBIOPIX-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.5, ALogP 3.07, HBA 4, HBD 3, PSA 87.3, QED 0.77
Compound (SMILES): CC(C)(C)CC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: PNKQHCZNJVAYFX-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.92, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: JUQIWAFSXRWLSO-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 2.9, HBA 6, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CN(C(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2)C(C)(C)C
InChIKey: WFIFDHFKQCORMM-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.51, ALogP 2.81, HBA 5, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CC(C)(C)NC(=N)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: WPHJCHOAAXVXAQ-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.5, ALogP 2.28, HBA 5, HBD 4, PSA 106.97, QED 0.48
Compound (SMILES): CN(C(=O)NC(C)(C)C)S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: DTNIFHDQESVTDC-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.51, ALogP 2.81, HBA 5, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CC(C)(C)c1cccc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)c1
InChIKey: PMMPJWFJIJZLTB-RZQQEMMASA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.56, ALogP 4.78, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(C)(C)c1csc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: INGOGTFUMZGBBN-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.58, ALogP 4.24, HBA 6, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)[nH]n1
InChIKey: YHYXRYXPBZEVFS-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.53, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): CC(C)c1n[nH]c(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: UCKMHPVVANEWOV-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.49, ALogP 2.72, HBA 6, HBD 3, PSA 112.66, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: CWSNZLKGGODPSS-NJZAAPMLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2
InChIKey: SGJNLUHSLLRODE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by cell-based NMBR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: PJMNPDOPNJTQII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.58, ALogP 5.07, HBA 2, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): O=C(CCC1CCCC1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIKey: WYOMIXMGAWOHJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.47, ALogP 3.72, HBA 2, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: PBORMSXACWGICM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.5, ALogP 4.03, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: MYZBNWFXPSTUQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 371.52, ALogP 4.29, HBA 2, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: ZTGKVOWLMNFXKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.55, ALogP 4.85, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: FSZIWBQAGMXHIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 399.58, ALogP 5.02, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CC3CCCC3)CC2)cc1
InChIKey: IELFAIYXQABENE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.55, ALogP 4.63, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: IDNINIUPGPXQTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.53, ALogP 4.24, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: BJZOYBVYPLZMMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.55, ALogP 4.63, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC(C)CCC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: PYWFHTUNNRTQNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.54, ALogP 4.49, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: KUUPTUHQEKXJMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 413.95, ALogP 5.02, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: HFOSMIYNMKJRQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 448.39, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: OLJLWTWDLVDDKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.39, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: KQDFTCQWYWGQQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.5, ALogP 5.38, HBA 2, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: VMCSEFNEMZGBGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.57, ALogP 4.43, HBA 3, HBD 1, PSA 55.89, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1
InChIKey: SAKUEOHMONHMLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.52, ALogP 3.48, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: MIBQBFVAZRBAFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using fluorescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)on1
InChIKey: BRYFIBRPXKDGCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: UDPNQIONEGYJQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 1.48, HBA 5, HBD 1, PSA 87.91, QED 0.88
Compound (SMILES): Cc1onc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)c1C
InChIKey: DCMAMTDVFZUNEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 1.78, HBA 5, HBD 1, PSA 87.91, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: LZTAORLDFXDEFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.46, ALogP 2.83, HBA 5, HBD 1, PSA 87.91, QED 0.86
Compound (SMILES): CC(C)(C)c1cnc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)s1
InChIKey: NXEOQBXHDJRCJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.54, ALogP 2.93, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): O=C(Nc1ncc(-c2ccccc2)s1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: OQQXYPGARWEACC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CC(C)(C)c1csc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n1
InChIKey: SARAENXTDJVVCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.54, ALogP 2.93, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: UGMNUXVQQKCSBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: WARXHNZFOLIEBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 14850 nM (pChEMBL 4.829999923706055)
Descriptors: MW 391.52, ALogP 2.21, HBA 5, HBD 1, PSA 79.7, QED 0.84
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C(C)CNC(=O)c2c(C)cc[n+]([O-])c2C)CC1
InChIKey: ZAQPOANHTFMLPP-COOPMVRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 517.47, ALogP 3.97, HBA 5, HBD 1, PSA 80.87, QED 0.25
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1
InChIKey: GEYYQZXVIKGZHP-GNVQSUKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.5, ALogP 4.36, HBA 5, HBD 1, PSA 80.87, QED 0.23
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C(C)CCN(C)C(=O)c2c(C)cc[n+]([O-])c2C)CC1
InChIKey: ZYNKDSXSXQDFRF-WCTVFOPTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 545.52, ALogP 4.7, HBA 5, HBD 0, PSA 72.08, QED 0.2
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: SFNBJUQRXFWUQL-WMMMYUQOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.33, ALogP 5.81, HBA 5, HBD 1, PSA 66.82, QED 0.31
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(CCNC(=O)c3c(Cl)cncc3Cl)CC2)CC1
InChIKey: WKCVSORKZAKKCN-SXBRIOAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 568.34, ALogP 5.96, HBA 5, HBD 1, PSA 66.82, QED 0.3
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C(C)(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: CITGLVKZCQUVCD-SXBRIOAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 570.36, ALogP 6.2, HBA 5, HBD 1, PSA 66.82, QED 0.29
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C2=NOCc3cc(Br)ccc32)CC1
InChIKey: LZPAZFLZEUXWCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 540.29, ALogP 5.31, HBA 5, HBD 1, PSA 66.82, QED 0.54
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(O)c2ccc(Br)cc2)CC1
InChIKey: SBVFNLJIIJHIAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 515.28, ALogP 5.1, HBA 4, HBD 2, PSA 65.46, QED 0.54
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: JTKFCLXNXUKHRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.38, ALogP 7.19, HBA 4, HBD 1, PSA 54.46, QED 0.29
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: NKCYWBUHTRUFPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.39, ALogP 6.83, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C2(c3ccc(C(F)(F)F)cc3)Cc3ccccc3O2)CC1
InChIKey: OMQIHQKBNCOMND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.49, ALogP 7.16, HBA 4, HBD 1, PSA 54.46, QED 0.32
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C2(c3ccc(C(F)(F)F)cc3)Oc3ccccc3O2)CC1
InChIKey: VXCFNXWSONWJOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.46, ALogP 6.95, HBA 5, HBD 1, PSA 63.69, QED 0.32
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: QGZPBSFUMWAXER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.48, ALogP 7.45, HBA 4, HBD 1, PSA 54.46, QED 0.29
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2C#N)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KFLZBSIZBHCUHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 605.49, ALogP 7.32, HBA 5, HBD 1, PSA 78.25, QED 0.28
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PXFVKSQWHQFTSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.49, ALogP 7.32, HBA 5, HBD 1, PSA 78.25, QED 0.28
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2Cl)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZPFKKRJCHIOPEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 614.92, ALogP 8.1, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: QPAOZNRVQHQTBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 614.92, ALogP 8.1, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(F)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JVEPBRRLJSYTHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 598.47, ALogP 7.59, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccn2)c2ccc(Br)cc2)CC1
InChIKey: YEPHDGFKVQDXBN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 592.37, ALogP 6.59, HBA 5, HBD 1, PSA 67.35, QED 0.3
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccnc2)c2ccc(Br)cc2)CC1
InChIKey: JEKXFKCNNKNGAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 592.37, ALogP 6.59, HBA 5, HBD 1, PSA 67.35, QED 0.3
Compound (SMILES): Cc1cccnc1OC(c1ccc(Br)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: BPLIGEHINHNRPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 606.39, ALogP 6.9, HBA 5, HBD 1, PSA 67.35, QED 0.29
Compound (SMILES): Cc1ccnc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1
InChIKey: BVAMORINWXWHBN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 606.39, ALogP 6.9, HBA 5, HBD 1, PSA 67.35, QED 0.29
Compound (SMILES): Cc1ccc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)nc1
InChIKey: RNFWJVYCNCVOTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 606.39, ALogP 6.9, HBA 5, HBD 1, PSA 67.35, QED 0.29
Compound (SMILES): Cc1cccc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIKey: YJMPQXVFNAVTQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 606.39, ALogP 6.9, HBA 5, HBD 1, PSA 67.35, QED 0.29
Compound (SMILES): Cc1cccnc1OC(c1ccc(C(F)(F)F)cc1)C1CCN(C(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: PCRDJCMCFNPFTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 595.49, ALogP 7.15, HBA 5, HBD 1, PSA 67.35, QED 0.28
Compound (SMILES): Cc1ccnc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1
InChIKey: RUEHTYDIJMMJEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.49, ALogP 7.15, HBA 5, HBD 1, PSA 67.35, QED 0.28
Compound (SMILES): Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIKey: KIXBJYUJUOHEKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.49, ALogP 7.15, HBA 5, HBD 1, PSA 67.35, QED 0.28
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ncccc2Cl)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: YZUWTIDKWIGKBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 615.91, ALogP 7.5, HBA 5, HBD 1, PSA 67.35, QED 0.27
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cc(Cl)ccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: BAMUFKAYCZHEJW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 615.91, ALogP 7.5, HBA 5, HBD 1, PSA 67.35, QED 0.27
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: SEGQUBJRIWCWBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.91, ALogP 7.5, HBA 5, HBD 1, PSA 67.35, QED 0.25
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UWECJOYEFRYCLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 631.91, ALogP 7.38, HBA 6, HBD 1, PSA 76.58, QED 0.24
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cncc2ccccc12
InChIKey: REYUXSGFWAJYMR-ZDUSSCGKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1c[nH]cn1
InChIKey: RDKYOUGQNMPIEV-VIFPVBQESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.35, ALogP 2.06, HBA 5, HBD 1, PSA 103.44, QED 0.79
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1CC1CCNCC1
InChIKey: OUWCCCOAIGTNNK-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 2.14, HBA 5, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccccc1
InChIKey: UHFSBMSDDIZCMQ-LBPRGKRZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.39, ALogP 3.34, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cc[n+]([O-])cc1
InChIKey: LQRCQVHDNSUNAG-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.38, ALogP 1.97, HBA 5, HBD 0, PSA 101.7, QED 0.42
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cc[n+]([O-])c2ccccc12
InChIKey: PYDVYNLKEZWMLL-ZDUSSCGKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.44, ALogP 3.12, HBA 5, HBD 0, PSA 101.7, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 612.68, ALogP 3.64, HBA 8, HBD 0, PSA 111.68, QED 0.18
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: ZNNUDGYAGWASQI-QHCPKHFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 = 4775 nM (pChEMBL 5.320000171661377)
Descriptors: MW 572.62, ALogP 4.22, HBA 7, HBD 0, PSA 123.73, QED 0.26
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: XRPCYJXACIMBQT-VWLOTQADSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 = 5733 nM (pChEMBL 5.239999771118164)
Descriptors: MW 616.67, ALogP 4.24, HBA 8, HBD 0, PSA 132.96, QED 0.16
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: MQOWAMOYYRRNAD-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 573.61, ALogP 3.62, HBA 8, HBD 0, PSA 136.62, QED 0.27