lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccnc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GRPJMLTWHSMLEL-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1cc(/C=C/c2c(-c3ccccc3)nc3sccn23)ncn1
InChIKey: FIZQADVSPVFTQI-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1nccc(/C=C/c2[nH]ncc2-c2ccccc2)n1
InChIKey: CXIBUVKMLURGQP-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2sccc2-c2ccccc2)n1
InChIKey: LQHASJBHFOZTHA-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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/c2c(-c3ccccc3)nc3ccccn23)n1
InChIKey: ZUZLMEAXVBJUSB-MDZDMXLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.36, ALogP 3.54, HBA 5, HBD 1, PSA 69.1, QED 0.63
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-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
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)NCC(=O)N(C)c1ccccc1
InChIKey: CADRNJIFUDEZBB-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 514.63, ALogP 2.61, HBA 5, HBD 3, PSA 115.97, QED 0.45
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-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3n2CCS3)n1
InChIKey: PWKMWUOCPKAFMY-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2655 nM (pChEMBL 5.579999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2886 nM (pChEMBL 5.539999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric plexus longitudinal muscle assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in insect microsomes
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in insect microsomes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 265.31, ALogP 3.92, 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
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), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular CYP17
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 485.91, ALogP 3.5, HBA 7, HBD 3, PSA 142.8, QED 0.35
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1
InChIKey: PECISPDQTYCDOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in insect microsomes
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 484.92, ALogP 3.29, HBA 6, HBD 4, PSA 136.96, QED 0.38
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay 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): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in insect microsomes
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Cl.O[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OCCc2ccccc2)cc13
InChIKey: GZLABIGONCIBQN-YFRLFCAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.58, ALogP 5.03, HBA 4, HBD 2, PSA 58.72, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 560 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: PNKGHZHTFNVNJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 533.39, ALogP 3.98, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PGQPSPSQMSIFKS-XGQKBEPLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.55, ALogP 2.65, HBA 6, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: UMKDQHBGTUYJCV-SOMXGXJRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.57, ALogP 3.04, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CCCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PXEYRAVUWVPDKI-DGAWKMIRSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: VAMIHNZRXGILMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: FLSQMBDKSLKOPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): C=CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: NENUDSFXDAZXLW-SOMXGXJRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 2.82, HBA 6, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)C)C(=O)CO
InChIKey: DCCHLITVAJOHLW-WDTKEXHNSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): COC(=O)[C@H](C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: ULVLQZXXCFFHAG-BLOJOWGUSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.58, ALogP 2.19, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: LQEXHUUSBGSPPT-FGZHOGPDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 696.88, ALogP 8.08, HBA 10, HBD 5, PSA 186.5, QED 0.09
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BHCDLVJZEUNTHT-FYYLOGMGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in ionophore A23187-stimulated human PMNL using arachidonic acid as substrate assessed as formation of LTB4, 5(S),12(S)-DiHETE, 5-H(p)ETE preincubated for 15 mins followed by substrate and ionophore addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 710.9, ALogP 8.47, HBA 10, HBD 5, PSA 186.5, QED 0.08
Compound (SMILES): OC1(c2ccncc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: NPTCBAGFEZBWJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc([N+](=O)[O-])c1
InChIKey: KIRJMMZPIUZNQM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP 2.36, HBA 5, HBD 2, PSA 96.63, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: CUGFLOKHGAUBLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: REBFVIFMSLOFLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: SFONGWMOKJNSOO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.87, ALogP 3.74, HBA 5, HBD 4, PSA 119.89, QED 0.43
Compound (SMILES): CCC(C)(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: MUPCQXWNMCICLN-XYWKZLDCSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1F
InChIKey: VKGRHANZJPGGQL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.38, ALogP 4.08, HBA 3, HBD 1, PSA 42.35, QED 0.78