lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): COc1ccc2cc(-c3cccnc3)c(C)cc2c1
InChIKey: YGFDDQOJFLQBKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CC(C)C(c1cccnc1)=C2
InChIKey: CWCNJDDYBZNABL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 251.33, ALogP 3.82, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): Cc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS
InChIKey: VIXKOXBBQAKSPP-SNPRPXQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 353.51, ALogP 3.2, HBA 4, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CSc1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: KVEJGVRHNDCBOH-UGFHNGPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 385.58, ALogP 3.61, HBA 5, HBD 2, PSA 57.61, QED 0.55
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C(=O)O
InChIKey: YPYMWLSMAWHLNN-COXVUDFISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.59, ALogP 4.18, HBA 4, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C3CCCCC3)cc2)CC[C@H]1C(=O)O
InChIKey: RTXAZUNBJFJIBI-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.63, ALogP 4.94, HBA 4, HBD 2, PSA 57.61, QED 0.61
Compound (SMILES): CC(C)c1ccc(CS[C@@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: MGQMBWGOPWCIRN-XOKHGSTOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 381.56, ALogP 4.01, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): CC(c1ccc2c(c1)Cc1ccccc1-2)n1ccnc1
InChIKey: QOKBMECMKDLYIV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 260.34, ALogP 4.06, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3n2CCS3)n1
InChIKey: PWKMWUOCPKAFMY-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.41, ALogP 3.2, HBA 6, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1nccc(/C=C/c2ccsc2-c2ccccc2)n1
InChIKey: GZGGZNJXFJYZFL-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Nc1nccc(/C=C/c2[nH]cnc2-c2ccccc2)n1
InChIKey: ZBOJOJGUEBNBAS-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Cn1cnc(/C=C/c2ccnc(N)n2)c1-c1ccccc1
InChIKey: OMPMLUVXZBMWAN-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Cn1cnc(-c2ccccc2)c1/C=C/c1ccnc(N)n1
InChIKey: ZOBMEONPYSLCBL-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 364.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-IARZGTGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-MPYJOUPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-YIOBJHAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-RNJDCESWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: RBFLTKCFTXQSNZ-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 309.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: LHMUZCZEUVKRGD-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells assessed as inhibition of [14C]glycine incorporation into [14C]formylGAR in presence of azaserine
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.39, ALogP 0.47, HBA 6, HBD 6, PSA 191.26, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.91, ALogP 6.23, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
InChIKey: SSHGXSSBOQFBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 442.49, ALogP 5.88, HBA 5, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21
InChIKey: XFIKTRAACXFYRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.48, ALogP 4.7, HBA 7, HBD 1, PSA 109.63, QED 0.41
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): N#Cc1ccc2c(c1)CCC(c1cccnc1)=C2
InChIKey: XVEPMZGBTHRPOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 232.29, ALogP 3.44, HBA 2, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): COc1ccc2cc(-c3cnccc3C)ccc2c1
InChIKey: DBZOUPBQQHJUKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1ccncc1-c1ccc2cc(C#N)ccc2c1
InChIKey: BVEDDOVOLJETRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3cncc(O)c3)ccc2c1
InChIKey: YXTBYYAJCILARD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 8925 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cncc(-c2cc3ccc(OC)cc3cc2C)c1
InChIKey: BNDONVJPEDAFHO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)N(C)CCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MIFSERBMWGERMW-HGDBGWJHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.71, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): Cl.O=C(Cc1ccc(-c2ccccc2)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IRIFMBADQLPWDV-CAMYVGSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.7, ALogP 6.48, HBA 4, HBD 1, PSA 49.77, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: UPMQRSIZLKLPLH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular CYP17
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.32, ALogP 4.3, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2CCN2CCCC2)n1
InChIKey: AAGVCJFRSHQFKK-CMDGGOBGSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.47, ALogP 3.19, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2Cc2ccccc2)n1
InChIKey: VHTDDEQGXAKILP-VAWYXSNFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.43, ALogP 4.14, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccccc2)c1Nc1ccnc(N)n1
InChIKey: KVBIAAZULVYYEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.31, ALogP 2.2, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C(=O)Nc1ccnc(N)n1
InChIKey: QRHBTOXWPGAIIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1NC(=O)c1ccnc(N)n1
InChIKey: AWILIBPOAIJDOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1CNc1ccnc(N)n1
InChIKey: AEWSMFZMWDEESK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.34, ALogP 2.07, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: VGLCUJLZYVTUKW-KRWDZBQOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells assessed as inhibition of [14C]glycine incorporation into [14C]formylGAR in presence of azaserine
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 469.5, ALogP 1.84, HBA 6, HBD 6, PSA 191.26, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: RPYYKEVLDNHRJX-SFHVURJKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells assessed as inhibition of [14C]glycine incorporation into [14C]formylGAR in presence of azaserine
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.53, ALogP 2.23, HBA 6, HBD 6, PSA 191.26, QED 0.2
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.5, ALogP 4.66, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIKey: WKGLRZUKOWJGKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.25, ALogP 5.3, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
InChIKey: GUXZMJXQQKUUOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.24, ALogP 4.7, HBA 6, HBD 1, PSA 93.8, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: SUFGFZIEEOBOMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.83, ALogP 5.61, HBA 7, HBD 1, PSA 90.14, QED 0.36
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)O)c1)C(=O)N2
InChIKey: UHEDDJMRJJHKNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, QED 0.54
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)C(=O)N2
InChIKey: ZEQXXXUTJHQJPV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2
InChIKey: DVBRTLAFUYOZLB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.34, ALogP 1.01, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: AVRGOCDNYXWVMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 485.91, ALogP 3.5, HBA 7, HBD 3, PSA 142.8, QED 0.35
Compound (SMILES): COc1cncc(C2=Cc3ccc(OC)cc3CC2C)c1
InChIKey: XAFWAVASAFRJHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.36, ALogP 3.83, HBA 3, HBD 0, PSA 31.35, QED 0.86
Compound (SMILES): CCOc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: YYDLHEYJRYMTMO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.34, ALogP 4.31, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COC(=O)c1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CBEZYLKPJKSBRY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.32, ALogP 3.7, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cncc(C(N)=O)c3)ccc2c1
InChIKey: BMVGAMJQIUZPTQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 41557 nM (pChEMBL 4.380000114440918)
Descriptors: MW 278.31, ALogP 3.01, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1
InChIKey: PECISPDQTYCDOA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 277.32, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): Cl.O=C(Cc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSUSERNPIOGEDW-YAMLIJPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cc1ccc(C(C)C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIKey: OPVJGIFHGWOMJP-WIDZDDMQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.66, ALogP 5.68, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): Cl.O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VAXNWSFUNVHSDN-YAMLIJPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.6, ALogP 4.64, HBA 5, HBD 1, PSA 59, QED 0.5
Compound (SMILES): Cl.O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)c1ccc(-c2ccccc2)cc1
InChIKey: PQLXTCLNHHSTKI-FGMXRGEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.67, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): Cn1cnc(-c2ccccc2)c1NCCc1ccnc(N)n1
InChIKey: PLGZDDWOIXOUIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.11, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C1CC1c1ccnc(N)n1
InChIKey: LUWKTNHNUUQNQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.36, ALogP 2.73, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Cn1cnc(-c2ccccc2)c1C#Cc1ccnc(N)n1
InChIKey: AJIWUDBHBFFZCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 275.31, ALogP 1.86, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
InChIKey: LZJGVMWZHJLDFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cc1
InChIKey: IDMHLZYSPIYBSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.84, ALogP 5.22, HBA 4, HBD 1, PSA 68.02, QED 0.63
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.76, ALogP 5.12, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: WXRLDKFKDMBCCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2cccc(C(=O)O)c2)C(=O)N3)cc1
InChIKey: WRQDXFZZWXWYFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 464.5, ALogP 2.94, HBA 6, HBD 4, PSA 136.96, QED 0.4
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: UHUQVKYMAAMVNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.48, ALogP 2.63, HBA 6, HBD 4, PSA 136.96, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: VWMZDCPNRXSTKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: BGWIPJLWWIUCRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cncc(CC(=O)O)c3)ccc2c1
InChIKey: QGVYOPLYDZQRNC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 37796 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.32, ALogP 3.54, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COC(=O)Cc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: NJYSPTKLOLAHQY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.35, ALogP 3.63, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cncc(CO)c3)ccc2c1
InChIKey: HRTIJRQPYNGOGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 265.31, ALogP 3.4, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COCc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CLPRJODTDDXWPI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 279.34, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2cc(-c3cnccc3CO)ccc2c1
InChIKey: XQQSPILKTVVVPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 265.31, ALogP 3.4, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COCc1ccncc1-c1ccc2cc(OC)ccc2c1
InChIKey: KEAUPIRQRIXNOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 279.34, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
InChIKey: YFCXGWXXHPSQBO-SOIASXTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.63, ALogP 4.82, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): Cl.NC(=O)COc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NDOQJMQVULLVEN-VQAHYBRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.52, ALogP 2.52, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): Cl.OCCCOc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RQICEOFZFLLOBQ-SJUVJREQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.55, ALogP 3.42, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): Cl.O[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OCc2ccccc2)cc13
InChIKey: FZQROEGFKHSJGR-OEOXOAKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.59, ALogP 5.24, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)c(C)c21
InChIKey: RCKKPNPBNOFPPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 441.02, ALogP 5.85, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(F)(F)F)ccc21
InChIKey: MNDCLIWVYAIYDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 460.54, ALogP 5.91, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.75, ALogP 4.51, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: AZLFGSQKXKYODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.78, ALogP 4.31, HBA 7, HBD 1, PSA 113.93, QED 0.51
Compound (SMILES): CC(C)(C)c1ncc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: OLHXKPCTKJZNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 403.85, ALogP 4.19, HBA 6, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: LCXPPKCDKPVXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.82, ALogP 4.39, HBA 6, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: YVAYPXZJQGIWMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.8, ALogP 4.78, HBA 7, HBD 1, PSA 96.86, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: GKKSQUYQCFCXJQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: NNCLDJYKDAGUFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: SCQIMLUPUGVXDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: MOCRGBDKBGUDGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: TVSZXXQPRYYWQG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.42, ALogP 2.98, HBA 5, HBD 3, PSA 116.33, QED 0.44
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)O)c3)ccc2c1
InChIKey: ASWKCKDDNLWVOJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.96, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)OC)c3)ccc2c1
InChIKey: OMFRIZLPVDHNSI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 293.37, ALogP 4.62, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cncc(-c4ccccc4)c3)ccc2c1
InChIKey: SQTORKYTOSOTPB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.38, ALogP 5.58, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1
InChIKey: PVTDLLYLEPRYDL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 299.37, ALogP 5.37, HBA 2, HBD 0, PSA 22.12, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC(C)C(c1cncc3ccccc13)=C2
InChIKey: QCSKVMGDCMKCLG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.39, ALogP 4.98, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cl.O[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OCCc2ccccc2)cc13
InChIKey: GZLABIGONCIBQN-YFRLFCAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.62, ALogP 5.28, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: FVRPJACGQRLSAJ-QGNMAPLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.56, ALogP 5.36, HBA 5, HBD 1, PSA 75.84, QED 0.49
Compound (SMILES): Cl.Nc1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: DCKHDZCNJPNFLI-QGNMAPLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.58, ALogP 5.03, HBA 4, HBD 2, PSA 58.72, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(C)C)ccc21
InChIKey: KUMKLUDNETVLDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.62, ALogP 6.01, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: LHAVUOBSKKOHDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.4, ALogP 5.04, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Oc3ccc(F)c(Cl)c3)ccc21
InChIKey: JQRHFVVBMKWFEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.08, ALogP 7.48, HBA 4, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): C=CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: KERHZGOINZPYGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 469.42, ALogP 5.43, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.84, ALogP 4.86, HBA 6, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
InChIKey: XABIDAQFJJMTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.3, ALogP 5.84, HBA 6, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: QIYABHDIJFHOEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.27, ALogP 5.78, HBA 5, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncc(OC(F)(F)F)cc4c3)n2)c(Cl)c1
InChIKey: HBTYATWGNXKNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 466.82, ALogP 6.02, HBA 6, HBD 1, PSA 73.07, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: UBHDNCMVRICFAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: ABVSYWGFUNXYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: DKJVMTDWMHMIDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39