lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: WMRIKRYIKCYRKF-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.94, ALogP 2.96, HBA 9, HBD 0, PSA 92.53, QED 0.39
Compound (SMILES): Cn1cc(C#N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: LMGJVIYTPICQBL-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.95, ALogP 2.83, HBA 10, HBD 0, PSA 116.32, QED 0.37
Compound (SMILES): Cc1cc(C#N)oc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: FRFCDEBBPKANHV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.95, ALogP 4, HBA 9, HBD 0, PSA 111.64, QED 0.36
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChIKey: DNXYXERVISGQOG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.98, ALogP 3.68, HBA 9, HBD 0, PSA 103.43, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChIKey: YAPZKSJAXQSUBV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.96, ALogP 3.2, HBA 9, HBD 0, PSA 92.53, QED 0.39
Compound (SMILES): Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: TTYXLWOKFASPTH-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.95, ALogP 4, HBA 9, HBD 0, PSA 111.64, QED 0.36
Compound (SMILES): Cc1c[nH]nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: NWPGYALSPNRUBS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.94, ALogP 3.26, HBA 8, HBD 1, PSA 103.39, QED 0.42
Compound (SMILES): Cn1cnnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: QXDBCXRBSTZWDR-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.93, ALogP 2.35, HBA 10, HBD 0, PSA 105.42, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2)=N1
InChIKey: HOZQYTNELGLJMC-QMMMGPOBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 207.25, ALogP 1.63, HBA 3, HBD 1, PSA 49.66, QED 0.8
Compound (SMILES): Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
InChIKey: SRUPSCWKTYPBRA-QMMMGPOBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 222.27, ALogP 1.22, HBA 4, HBD 2, PSA 75.68, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
InChIKey: YROWLKPEUPIUAV-NSHDSACASA-N
Target: Beta-lactamase II (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q93T40
Assay: Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 322.39, ALogP 2.98, HBA 5, HBD 2, PSA 87.99, QED 0.89
Compound (SMILES): CCCCCCc1c(O)ccc2c1O[C@]1(C2=O)C(Cl)=C(Cl)C(=O)N1C
InChIKey: ZSUZJBBHPTXKIV-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): NCCSc1nc2ccccc2o1
InChIKey: LIZDKHZOMRDDRY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 194.26, ALogP 1.88, HBA 4, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: DWKOHZOFAQOTJK-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.46, ALogP 4.88, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: SBHYBWQELBVOKE-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.47, ALogP 5.16, HBA 6, HBD 1, PSA 69.41, QED 0.48
Compound (SMILES): COc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: FEXVIXMEUVTBHL-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.48, ALogP 4.89, HBA 5, HBD 2, PSA 72.06, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: RJLNLVYAPQUXHT-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.53, ALogP 4.55, HBA 7, HBD 1, PSA 94.32, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: CVTCSZACUVUSGL-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.55, ALogP 4.29, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: LRMPRIGQMPFPKE-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.59, ALogP 4.13, HBA 6, HBD 2, PSA 100.21, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: QTNKXMYRBAGZLL-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.55, ALogP 4.06, HBA 7, HBD 2, PSA 106.35, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: IAAPQGNOFQITDM-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.56, ALogP 3.79, HBA 6, HBD 3, PSA 109, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: ZCGVSDXRFDWUEC-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.58, ALogP 4.82, HBA 6, HBD 2, PSA 75.3, QED 0.38
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: GTSNNTDAKWQGOW-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.6, ALogP 4.86, HBA 8, HBD 1, PSA 81.88, QED 0.35
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: JHNSTBKMCKEIOG-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.62, ALogP 4.59, HBA 7, HBD 2, PSA 84.53, QED 0.35
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: XXAHEYLYVXIYBY-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.62, ALogP 5.36, HBA 6, HBD 2, PSA 75.3, QED 0.33
Compound (SMILES): O=C1CCCN1CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XBDUCNRQAWTJSA-QHCPKHFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.58, ALogP 5.15, HBA 7, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): O=C1CCCN1CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: MLQAHECZEBQZAW-QHCPKHFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 4.88, HBA 6, HBD 2, PSA 92.37, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: AMCLGXSTNAYPRR-FQEVSTJZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 4.85, HBA 6, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: YBUFDDGLSIKXKX-FQEVSTJZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.54, ALogP 4.58, HBA 5, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: VFAGEZQRPABLEY-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.49, ALogP 4.51, HBA 6, HBD 2, PSA 89.28, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: HFDYQWRQWFAJCS-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.51, ALogP 4.24, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIKey: YRUNEMUFLAPIPR-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.56, ALogP 4.62, HBA 7, HBD 1, PSA 89.72, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIKey: BMKALYOYIWENJD-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.57, ALogP 4.36, HBA 6, HBD 2, PSA 92.37, QED 0.42
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCCC2)cc1
InChIKey: HSQAIUJPDZYVTE-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 461.61, ALogP 5.11, HBA 6, HBD 2, PSA 75.3, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1
InChIKey: UGWUZQMVZBEBRJ-NRFANRHFSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.58, ALogP 4.72, HBA 6, HBD 2, PSA 75.3, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2CC2)cc1
InChIKey: JENALEYJPZWYNC-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.55, ALogP 4.03, HBA 6, HBD 2, PSA 75.3, QED 0.54
Compound (SMILES): c1cncc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
InChIKey: QLCIIESATDMYLX-QHCPKHFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.6, ALogP 4.75, HBA 7, HBD 2, PSA 88.19, QED 0.35
Compound (SMILES): COc1cccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
InChIKey: XMSTXAFMIGLWTF-VWLOTQADSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 513.64, ALogP 5.37, HBA 7, HBD 2, PSA 84.53, QED 0.3
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: SROHNOCERBHNFW-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.67, ALogP 6.97, HBA 7, HBD 0, PSA 87.86, QED 0.12
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)sc1C
InChIKey: GXJPNBIBGZSLEH-HTXNQAPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.69, ALogP 6.66, HBA 7, HBD 0, PSA 74.72, QED 0.19
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1csc(-c2ccccc2)n1
InChIKey: UALQRLOMUOSNPY-FBMGVBCBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 521.66, ALogP 6.35, HBA 7, HBD 0, PSA 74.72, QED 0.2
Compound (SMILES): CCOS(=O)(=O)/C=C/Cc1nc(-c2ccccc2)sc1C
InChIKey: IEEUZKANMFJADT-YRNVUSSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 3.54, HBA 5, HBD 0, PSA 56.26, QED 0.76
Compound (SMILES): CCOS(=O)(=O)/C=C/Cc1cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2o1
InChIKey: BFRSRVLGGOZESB-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 467.54, ALogP 5.44, HBA 7, HBD 0, PSA 91.77, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2cc(-c3ccccc3)on2)cc1
InChIKey: AHBNPUGJUDOXSD-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 4.26, HBA 6, HBD 0, PSA 78.63, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)no2)cc1
InChIKey: KRUHXPUUYRFLGC-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.49, ALogP 4.66, HBA 7, HBD 0, PSA 87.86, QED 0.43
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: OIUDCIITUDURRV-NTCAYCPXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.55, ALogP 4.64, HBA 7, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: OBKNYNVUBDJCJJ-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 444.58, ALogP 5.03, HBA 7, HBD 1, PSA 77.52, QED 0.33
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: ROJFJKKYLYKBJF-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.61, ALogP 5.42, HBA 7, HBD 1, PSA 77.52, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(C)s2)c(OC)c1
InChIKey: DXTCXVIIONSDKN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 502.66, ALogP 5.74, HBA 8, HBD 1, PSA 86.75, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)c(OC)c1
InChIKey: RTFQDMYHHCPNHL-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 564.73, ALogP 7.09, HBA 8, HBD 1, PSA 86.75, QED 0.13
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)cs2)c1
InChIKey: HELQQJOBWFGINW-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIKey: JZFJSKKSIUFSTD-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 564.73, ALogP 7.09, HBA 8, HBD 1, PSA 86.75, QED 0.13
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)c(C)s2)c1
InChIKey: PHLXPJLRQJSYPW-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 502.66, ALogP 5.74, HBA 8, HBD 1, PSA 86.75, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(C)s2)cc1
InChIKey: UTBPNWMZDCJGDX-OBGWFSINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.63, ALogP 5.73, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: RAJWECONQHKNMP-ZBJSNUHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 534.7, ALogP 7.09, HBA 7, HBD 1, PSA 77.52, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: MTMKYKQMJUQENH-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.7, ALogP 7.09, HBA 7, HBD 1, PSA 77.52, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccs3)cs2)cc1
InChIKey: UGTKDRQJHANGLC-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.63, ALogP 5.48, HBA 8, HBD 1, PSA 77.52, QED 0.28
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: LMEDYMTXRWZJBL-FOWTUZBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.59, ALogP 4.81, HBA 8, HBD 1, PSA 90.41, QED 0.31
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccc4ccccc34)cs2)cc1
InChIKey: LDGUATDYSCMYRI-KNTRCKAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 508.67, ALogP 6.57, HBA 7, HBD 1, PSA 77.52, QED 0.17
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccc(OC)c3)cs2)cc1
InChIKey: UBDYUPGEFORZAS-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: NWTPQPSLMIBUPN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: ACDVMWKFMLMMTI-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.5, ALogP 6.18, HBA 7, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: DTICCJGCCPUGTQ-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.05, ALogP 6.07, HBA 7, HBD 1, PSA 77.52, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3F)cs2)cc1
InChIKey: WTTHUIAUQWDYOC-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.6, ALogP 5.56, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: XNZLUOPCHGGMRI-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.6, ALogP 5.56, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): CNC(=O)C1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): O=S(=O)(O)C(F)(F)c1ccc(-c2cccc(F)c2)cc1
InChIKey: KFCHVMICUIHPDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.27, ALogP 3.43, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
InChIKey: FBVGGTVULJDIKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 384.43, ALogP 4.17, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
InChIKey: ZVBTZTQYHOXIBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.42, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)C)nnc2c1F
InChIKey: CISFVKKPZULDQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 388.39, ALogP 4.14, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C3CC3)nnc2c1F
InChIKey: QTIIUIIJMGLVNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.38, ALogP 3.89, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(-c3ccncc3Cl)nnc2c1F
InChIKey: MOYJHWSRAAKSSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.84, ALogP 4.73, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)N)nnc2c1F
InChIKey: KXTCUOIXEIJQJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.41, ALogP 3.21, HBA 5, HBD 2, PSA 85.31, QED 0.7
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)N(C)C)nnc2c1F
InChIKey: PTXRXMIWYZJYGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.46, ALogP 3.81, HBA 5, HBD 1, PSA 62.53, QED 0.67
Compound (SMILES): O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(Cl)Cl)CC1
InChIKey: ISHQZWGKIWGKBX-DBEBIPAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 560.53, ALogP 5.75, HBA 5, HBD 1, PSA 48.83, QED 0.3
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O
InChIKey: WSPTWHGPLHCGCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.75, ALogP 5.67, HBA 6, HBD 3, PSA 87.5, QED 0.34
Compound (SMILES): O=C(/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: JQUIAFRAJYJJPD-MDZDMXLPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.76, ALogP 3.65, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(=O)n(C(=O)c3cccs3)sc2n1
InChIKey: SRHVPBZHRXZPOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.37, ALogP 2.82, HBA 6, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cc1
InChIKey: SBZQPOWZGHEGPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccsc2)ccc2cccnc12
InChIKey: KSWFNFIKRRTNCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.42, ALogP 4.6, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): O=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc21
InChIKey: MJZRFSPMMFHWTB-UDWIEESQSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.48, ALogP 2.92, HBA 7, HBD 1, PSA 105.14, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncc[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: NLEDJQSTADSKAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.51, ALogP 4.28, HBA 6, HBD 3, PSA 95.08, QED 0.43
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(C#N)nn23)c(OC)c1
InChIKey: ZGPYOITZBPLLPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.6, ALogP 4.68, HBA 8, HBD 0, PSA 81.25, QED 0.41
Compound (SMILES): COc1cc(C)cc(OC)c1-c1cccc2c(N(CC3CCOCC3)CC3CC3)c(OC)nn12
InChIKey: HVIGQBJIPSWMAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.59, ALogP 4.98, HBA 7, HBD 0, PSA 57.46, QED 0.44
Compound (SMILES): COc1cc(C)cc(OC)c1-c1cccc2c(N(CC3CCOCC3)CC3CC3)c(SC)nn12
InChIKey: GLCPMZUCWSDDSO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.66, ALogP 5.69, HBA 7, HBD 0, PSA 48.23, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4(O)CC4)c(SC)nn23)c(OC)c1
InChIKey: AZLADSZDYUMESB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 527.69, ALogP 4.64, HBA 9, HBD 1, PSA 77.69, QED 0.36
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4(C#N)CC4)c(SC)nn23)c(OC)c1
InChIKey: BQNYNQOCMRKPFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 536.7, ALogP 5.42, HBA 9, HBD 0, PSA 81.25, QED 0.3
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CC4)CC4COCCO4)c(SC)nn23)c(OC)c1
InChIKey: AQWYSBBQJKLCHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.66, ALogP 4.52, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CC4)CC4OCCCO4)c(SC)nn23)c(OC)c1
InChIKey: LWARJBUQGSWSAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 513.66, ALogP 4.87, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): COCCN(CC1CCOCC1)c1c(SC)nn2c(-c3c(OC)cc(COC)cc3OC)cccc12
InChIKey: ROAPGOPOUSBJIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.68, ALogP 4.77, HBA 9, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChIKey: XYGGSEPNMJOMER-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.97, ALogP 3.81, HBA 8, HBD 0, PSA 79.64, QED 0.39
Compound (SMILES): Cc1sc(N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: XRYQOVSUBOQIBV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508.01, ALogP 3.57, HBA 10, HBD 1, PSA 113.62, QED 0.39
Compound (SMILES): Cc1nc(N)sc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: MQYONLVEPCXUHN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 508.01, ALogP 3.57, HBA 10, HBD 1, PSA 113.62, QED 0.39
Compound (SMILES): Cn1ncnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: CBXIPFKHWZNEAX-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.93, ALogP 2.35, HBA 10, HBD 0, PSA 105.42, QED 0.39
Compound (SMILES): Cc1nc[nH]c1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: BRFRGFJKBINZKV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.94, ALogP 3.26, HBA 8, HBD 1, PSA 103.39, QED 0.42
Compound (SMILES): Cn1cncc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: OIDADUCTRUNBRG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 529.99, ALogP 2.42, HBA 10, HBD 1, PSA 112.76, QED 0.34
Compound (SMILES): C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: YJSCFGHVKVKFJP-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 501.98, ALogP 3.61, HBA 9, HBD 0, PSA 92.53, QED 0.32
Compound (SMILES): CC#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: QGIIIBPDCXUOKY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.99, ALogP 3.44, HBA 9, HBD 0, PSA 92.53, QED 0.32
Compound (SMILES): Cn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: LTQJNQDKHOMARK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.01, ALogP 3.83, HBA 9, HBD 0, PSA 92.53, QED 0.33
Compound (SMILES): CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: PWHFKCGURZTUMH-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.97, ALogP 3.44, HBA 9, HBD 0, PSA 92.53, QED 0.36
Compound (SMILES): Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: MQIWUOJGLGRHGX-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.98, ALogP 3.76, HBA 9, HBD 0, PSA 92.53, QED 0.35
Compound (SMILES): Cn1cncc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: BEEVHARGKCUHHP-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 599.09, ALogP 2.76, HBA 11, HBD 0, PSA 105, QED 0.27
Compound (SMILES): CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: OPPFBQURLKSKMJ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.99, ALogP 4, HBA 9, HBD 0, PSA 92.53, QED 0.35
Compound (SMILES): C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: GXKBYITWIIEZIQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.99, ALogP 3.61, HBA 9, HBD 0, PSA 92.53, QED 0.32
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: HQZBFNBZQBGILQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.06, ALogP 3.19, HBA 12, HBD 0, PSA 134.14, QED 0.26
Compound (SMILES): C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: VGAFFETXOZKKCX-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.98, ALogP 3.53, HBA 9, HBD 0, PSA 103.43, QED 0.32
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: FKMBUPVOIHZHDG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 623.12, ALogP 3.23, HBA 11, HBD 0, PSA 115.9, QED 0.26
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#N)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: ZMTRVVXUKZAGIB-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 524.97, ALogP 3.42, HBA 10, HBD 0, PSA 127.22, QED 0.33
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: ANZYTOJJWDWJOR-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.01, ALogP 2.89, HBA 10, HBD 1, PSA 123.66, QED 0.32
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: ZTQHZBOQQIVRIC-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 540.03, ALogP 4.31, HBA 9, HBD 0, PSA 103.43, QED 0.31