lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)cc1
InChIKey: NHESOSRPJQSKDJ-DUYHBEBVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.7, ALogP 6.65, HBA 3, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DAUDLQFCWWLQPT-LSNLESRRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 615.62, ALogP 7.57, HBA 3, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)cc1
InChIKey: OIPFVCJQBKDETB-FBSWEULCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 578.75, ALogP 6.01, HBA 4, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): CCCCC(CC)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BDIVWXZQXHNQRQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.55, ALogP 5.79, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)c2csc3ccc(Cl)cc23)C(c2ccccc2)c2ccccc2)cc1
InChIKey: JSDBUVYDNYKWFT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.11, ALogP 7.19, HBA 4, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): O=C1CCSCN1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: JSGDVQUNWUNKPI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.89, ALogP 4, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): O=C1CCSC(c2ccc(Cl)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: HQVVBTBMJSYNIF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.43, ALogP 6.4, HBA 4, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1
InChIKey: RFWMQJOSZCVQEW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 470.39, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIKey: PYNIUHDPLMKGFJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 506.37, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: KFDYGIUPQPPPND-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 456.37, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1
InChIKey: GGDMTXGFPWHKEJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 438.38, ALogP 2.95, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(C)=O)CC2)c(F)c1
InChIKey: AFLACRRVENIZQO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 402.4, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(Cl)Cl)CC2)c(F)c1
InChIKey: JCAFBSFWIGHJBQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 471.29, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(C)(Cl)Cl)CC2)c(F)c1
InChIKey: HVTMHVBWOSYYLY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.31, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1
InChIKey: GOGPVMQERCOASV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): COc1c(-c2ccnc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: XWDPBLFYPNKPFN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.43, ALogP 3.76, HBA 6, HBD 1, PSA 76.98, QED 0.57
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)Cl)CC2)c(F)c1
InChIKey: LDTYTPPYJNRGKI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.83, ALogP 3.22, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1
InChIKey: DJQUIJAELZJTLQ-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 484.42, ALogP 4.2, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1c(-c2cc(C)nc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: BGJYJHMNNGVNLK-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled form
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 411.46, ALogP 4.07, HBA 6, HBD 1, PSA 76.98, QED 0.55
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIKey: SKFSBVUDHVCHTK-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.4, ALogP 4.44, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: PONSWFOKRNNNTR-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 470.39, ALogP 3.81, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1
InChIKey: SAOUDOBKFJLMKF-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 452.4, ALogP 3.51, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(C)=O)CC2)c(F)c1
InChIKey: QXADEGGJHUEGCT-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 416.42, ALogP 3.26, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1
InChIKey: NIWOKCBFTVDLIB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 486.85, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.35
Compound (SMILES): COc1c(-c2ccc3c(c2)CNC3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: INFOMPWYYGJYFO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.47, ALogP 3.66, HBA 6, HBD 2, PSA 76.12, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: ISZPHEGQKPKOQW-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 452.4, ALogP 3.67, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COc1c(-c2ccc3c(c2)CN[C@@H]3C)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: YYAPVFVWLPPHKD-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.5, ALogP 4.22, HBA 6, HBD 2, PSA 76.12, QED 0.5
Compound (SMILES): CCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: JEVUFRSXVGVJII-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 500.88, ALogP 4.71, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1
InChIKey: CGBPIPCJBPSCOI-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 494.42, ALogP 4.38, HBA 5, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1F
InChIKey: WZBRAQXLQDHOKB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 494.42, ALogP 3.21, HBA 6, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(Cl)c2-c2nnn(C)n2)cc1F
InChIKey: HNMKRLNZRZAQQZ-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 510.88, ALogP 3.72, HBA 6, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1F
InChIKey: FJHPRKDIKUBEPH-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.42, ALogP 3.21, HBA 6, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F
InChIKey: ODPQRCPMNOFSHO-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 480.36, ALogP 5.04, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CCC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: FDQMNXJVXXRHAQ-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 484.88, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): O=C1c2ccccc2SC(c2ccc(Cl)cc2)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: YXQTUEZKBHGDPC-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.45, ALogP 7.29, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): O=C1c2ccccc2SC(c2c(Cl)cccc2Cl)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: JHISYBKNOYPOMQ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 528.89, ALogP 7.94, HBA 4, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): O=C1CCSC(c2c(Cl)cccc2Cl)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: ZOUPSSGGBBXKLM-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.88, ALogP 7.05, HBA 4, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): O=C1c2ccccc2SCN1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: IHLYMQFMMKFDIV-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.93, ALogP 5.29, HBA 4, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C1CSCN1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: MGCXLVTWQJHCTC-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.86, ALogP 3.61, HBA 4, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: JRDSSJWOMGESCO-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 446.4, ALogP 6.01, HBA 4, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): O=C1c2ccccc2SC(c2ccc(Cl)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: OHHAMMOVSYLWBB-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 508.47, ALogP 7.68, HBA 4, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): O=C1c2ccccc2SC(c2c(Cl)cccc2Cl)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: IFDQMQAZGNHOSA-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 542.92, ALogP 8.33, HBA 4, HBD 1, PSA 45.23, QED 0.24
Compound (SMILES): O=C1CSC(c2c(Cl)cccc2Cl)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIKey: XJGFAVUAFOXDJK-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 480.85, ALogP 6.66, HBA 4, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CC1SCN(CCCCNc2ccnc3cc(Cl)ccc23)C1=O
InChIKey: GMTKIVZMKLOISX-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.89, ALogP 4, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CCCCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2
InChIKey: ZTNQKZGZTJFNGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Bioactivation in CYP1A1 (unknown origin) transfected CHO cells assessed as CYP1A1-mediated drug activation by measuring reduction in cell viability
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.35, ALogP 4.91, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CCCCCCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2
InChIKey: HGQOUEBWFKERAC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Bioactivation in CYP1A1 (unknown origin) transfected CHO cells assessed as CYP1A1-mediated drug activation by measuring reduction in cell viability
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 338.4, ALogP 5.69, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): Cc1nc(NC(P(=O)(O)O)P(=O)(O)O)c(Br)cc1Br
InChIKey: LWEGNLZHTHVUCA-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P54904
Assay: Inhibition of Arabidopsis thaliana P5C reductase catalytic activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.92, ALogP 1.97, HBA 4, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccc(Cl)nc2)cc1
InChIKey: YZMJQNHITATPJD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.06, ALogP 5.8, HBA 4, HBD 2, PSA 99.6, QED 0.22
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-CSMHCCOUSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 819.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Compound was evaluated for inhibition against human carbonic anhydrase IX
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): Cc1cc(NC(P(=O)(O)O)P(=O)(O)O)ccn1
InChIKey: KWHWIHWMWZQYFP-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P22939
Assay: Inhibition of Escherichia coli FPPS
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12
InChIKey: SRGATSLULOGLFW-NEPJUHHUSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.45, ALogP 0.92, HBA 10, HBD 3, PSA 162.32, QED 0.48
Compound (SMILES): Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12
InChIKey: QNELDFKVSYNMOB-NEPJUHHUSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.46, ALogP 1.15, HBA 10, HBD 3, PSA 162.32, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2
InChIKey: CQVAQQNDZCZBSU-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human [15N]-labelled Galectin-1 by heteronuclear NMR spectroscopy analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 937.2, ALogP 2.59, HBA 12, HBD 4, PSA 166.28, QED 0.07
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: ZVSCPWTWOPVEDW-ZBRFXRBCSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.55, ALogP 1.71, HBA 6, HBD 2, PSA 138.78, QED 0.75
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C
InChIKey: COJQCKOGSBDGLA-MASCHLQQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.82, ALogP 5.44, HBA 6, HBD 1, PSA 116, QED 0.32
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.57, ALogP 1.72, HBA 7, HBD 2, PSA 148.01, QED 0.68
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: LDOGEZTUWBORPG-SSGANFLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for inhibition of human carbonic anhydrase (hCA II)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.6, ALogP 2.28, HBA 6, HBD 2, PSA 138.78, QED 0.69
Compound (SMILES): CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: DWVUBFTWKROFPD-SSTWWWIQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.64, ALogP 2.44, HBA 7, HBD 2, PSA 138.78, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AOEHUXLJSHGXHN-SSTWWWIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.49, ALogP 2.85, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc1
InChIKey: AWLFNVKRXDPUCZ-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-Lys(TFAc)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.57, ALogP 3.49, HBA 6, HBD 4, PSA 123.66, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: IYQNLKIVMPPKFV-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-Lys(TFAc)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 473.53, ALogP 3.91, HBA 5, HBD 5, PSA 136.21, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
InChIKey: NIGUOYSXBDUJSL-QWYDYZLZSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q7K6A1
Assay: Inhibition of Plasmodium falciparum 3D7 HDAC1 in infected-human erythrocytes assessed as histone H4 hyperacetylation after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.53, ALogP 3.83, HBA 5, HBD 4, PSA 120.42, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: UEGKDJGASMFKBQ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 464.52, ALogP 3.92, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21
InChIKey: QROHRCGRGMYXAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of 1 nM AmpC beta lactamase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: DXRWCYYTXSVDDW-OYTIJHINSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 897.02, ALogP 2.65, HBA 12, HBD 8, PSA 284.73, QED 0.04
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)C(=N)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: KFDPYODMEDXPJM-SDWMAERYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 910.02, ALogP 2.28, HBA 13, HBD 9, PSA 308.58, QED 0.03
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: DOBIYIOPZIMMRH-AMBBWHSESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human caspase 1
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1010.18
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: ZWJYYJCCRITGRK-DNTIRSCXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1123.34
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: JJCPGROGSAQLTM-DTXPUJKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 836.81, ALogP 3.73, HBA 14, HBD 6, PSA 312.81, QED 0.03
Compound (SMILES): Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
InChIKey: RNEFMYBUWOXDBR-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): Nc1ncnc2ncn(COCCOS(=O)(=O)NC(=O)c3ccccc3O)c12
InChIKey: YUPFAOYYYDYBTK-UHFFFAOYSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 408.4, ALogP -0.22, HBA 11, HBD 3, PSA 171.55, QED 0.42
Compound (SMILES): Nc1ncnc2ncn([C@@H]3O[C@H](CNS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
InChIKey: QYOFOZBJAPIWHT-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.45, ALogP -2, HBA 12, HBD 6, PSA 214.81, QED 0.23
Compound (SMILES): Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
InChIKey: BTIHYYWXCLTVAO-VGKMCQHDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.46, ALogP -0.91, HBA 12, HBD 5, PSA 202.78, QED 0.3
Compound (SMILES): Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)C[C@H]3O)c12
InChIKey: NERGYNIRPZTXFM-DKRRZFASSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YXYXCSOJKUAPJI-ZBRFXRBCSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.47, ALogP 2.49, HBA 4, HBD 2, PSA 89.62, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: NALROBPVVYUESB-ZBRFXRBCSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.47, ALogP 2.84, HBA 4, HBD 2, PSA 89.62, QED 0.86
Compound (SMILES): COC1(Cc2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: XMUXSYFVLMWJFR-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 731.94, ALogP 6.47, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: MBESHNJYUQJFTA-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 742.92, ALogP 6.4, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(Cc3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: WPDFQZLKJJZIJX-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 756.95, ALogP 6.6, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CC1OC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)N(Cc2ccccc2)C1=O
InChIKey: YOWVHFCSBZXUDJ-CUPMVOCTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 786.98, ALogP 5.98, HBA 11, HBD 2, PSA 154.43, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XRDADZJPQLAHCT-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GVUHBRBKGLCYFC-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 702.9, ALogP 5.56, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ZCOASPBHOFKONX-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 716.89, ALogP 5.2, HBA 10, HBD 2, PSA 145.2, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: SVVXHOLCHCAPEW-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 766.97, ALogP 5.06, HBA 11, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YXKBOKPOXNALDG-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 731.9, ALogP 5.59, HBA 10, HBD 3, PSA 157.23, QED 0.08
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-MUUNZHRXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): CCCCCC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CZLQACGGHTVULL-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 711.95, ALogP 6.8, HBA 10, HBD 2, PSA 134.12, QED 0.06
Compound (SMILES): COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DCSVWHMROUAKRB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)NN)cc1
InChIKey: ICGLPKIVTVWCFT-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 186.24, ALogP 0.15, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): NNS(=O)(=O)c1cccc2c(N)cccc12
InChIKey: VAKVVVWUYQSWEJ-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 237.28, ALogP 0.57, HBA 4, HBD 3, PSA 98.21, QED 0.4
Compound (SMILES): NNS(=O)(=O)c1ccc(Cl)s1
InChIKey: VVSLQYNHYOIDRL-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 212.68, ALogP 0.55, HBA 4, HBD 2, PSA 72.19, QED 0.56
Compound (SMILES): NNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: MBEZESPCDNRIKO-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 255.32, ALogP 0.96, HBA 5, HBD 2, PSA 85.08, QED 0.63
Compound (SMILES): NNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FKLGJXZMKOGQAF-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.1, ALogP 1.15, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O
InChIKey: LZFZOFYWPHTAPN-ATJXCDBQSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.25, ALogP 4.83, HBA 8, HBD 1, PSA 145.17, QED 0.18
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2)=NC1=O
InChIKey: LESGKWOTXMFHMB-VPHXOMNUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.41, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@H](C)c2ccccc2)=NC1=O
InChIKey: LESGKWOTXMFHMB-ZRKZCGFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.41, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccc(C(F)(F)F)cc2)=NC1=O
InChIKey: GOSFVWMAOHSRRE-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2cccc(C(F)(F)F)c2)=NC1=O
InChIKey: YZSCZYQSGGKTNN-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
InChIKey: WRRVHFIKXDBTBT-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2Cl)=NC1=O
InChIKey: PTGSITWZKIAZHO-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.85, ALogP 4.03, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2Br)=NC1=O
InChIKey: GOEFWXWBOKLOPU-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.3, ALogP 4.14, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-BONVTDFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): CC(C)[C@@]1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-ZUZCIYMTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)F)S1)c1ccccc1F
InChIKey: UNJGDEQMIBHKEY-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-KAJCPDDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-JVXZTZIISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85