lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: LHTSKWJZWVFYHA-HKUYNNGSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.59, ALogP 5.19, HBA 4, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(Nc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ns4)CC3)[C@@H]1C2
InChIKey: TZRGGOZFUMLKLA-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.58, ALogP 7.11, HBA 5, HBD 1, PSA 41.05, QED 0.33
Compound (SMILES): O=C(NC1CCC1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: MUJXFBPLIVKRBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.22, ALogP 4.6, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOC(=O)[C@H]1O[C@H]1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFHZEVBJLGUWPM-DZXSPZCNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.63, ALogP 3.54, HBA 7, HBD 2, PSA 123.33, QED 0.23
Compound (SMILES): CCOC(=O)[C@@H]1O[C@@H]1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFHZEVBJLGUWPM-HFEYRCFBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.63, ALogP 3.54, HBA 7, HBD 2, PSA 123.33, QED 0.23
Compound (SMILES): O=C(NCCF)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZYTLNNQUXXHCCG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.18, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CONC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: BIXIBQFJRMFLKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.16, ALogP 3.61, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(NCc1cccs1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: AQRRWNJTDQZWAN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.29, ALogP 5.31, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: DSBUEYRGXKHYAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.22, ALogP 4.84, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CC(C)OC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: IPCUDCIZXKOOCV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 299.2, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C(OCCO)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: XEKOGGCKFOLDIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.17, ALogP 3.47, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(OCCF)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: SEBXOWVFQDITBN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.16, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(Oc1ccccc1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: IIHVGQJVNJHAMA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 333.21, ALogP 5.54, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-SSDOTTSWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccccc1OC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZGYZPKKUJVRLKR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 347.24, ALogP 5.84, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): Cc1cccc(OC(=O)C2=C(c3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: DPGZNUSUOPLFNV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.24, ALogP 5.84, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): O=C(OCc1cccs1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: HTBZTZYEMXZZLC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 353.27, ALogP 5.74, HBA 3, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): O=C(OCc1ccco1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: GBLKVAKAYJPCCZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT transfected in COS1 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.2, ALogP 5.27, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Oc1cccc(C2CNCCO2)c1
InChIKey: VYFSCTYDZYUMSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 179.22, ALogP 1.05, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CCN1CCOC(c2cccc(O)c2)C1
InChIKey: RGPCRBZQIQJDTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 207.27, ALogP 1.79, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): C=CCN1CCOC(c2cccc(O)c2)C1
InChIKey: ABXIURKZPIWOPL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 219.28, ALogP 1.95, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CC(=O)NCCCCN1CCOC(c2cccc(O)c2)C1
InChIKey: LEKBVQSAVQSPEB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.68, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): COCCN1CCOC(c2cccc(O)c2)C1
InChIKey: OIEBMHRWPGYXOW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 237.3, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CCCN1CCOC(c2ccccc2)C1
InChIKey: VYAMLADJSHKTKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 205.3, ALogP 2.47, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCCN1CCOC(c2cccc(OC(F)(F)F)c2)C1
InChIKey: LGNRYLXSWMBSRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.3, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCN1CCOC(c2cccc(SC)c2)C1
InChIKey: XAQPWNCMFPVJMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.39, ALogP 3.19, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN1CCOC(c2cccc(S(C)(=O)=O)c2)C1
InChIKey: XDDZCMHQUWPGNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.39, ALogP 1.87, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCCN1CCOC(c2cccc(C(=O)O)c2)C1
InChIKey: FTCVLMWLIHKEKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 249.31, ALogP 2.17, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CCCN1CCOC(c2cccc(N)c2)C1
InChIKey: UWWNEOYAHOEACI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 220.32, ALogP 2.05, HBA 3, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CCCN1CCOC(c2cccc(NS(C)(=O)=O)c2)C1
InChIKey: RWVWPCNKFNXJPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.41, ALogP 1.84, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCN1CCOC(c2cccc(-c3ncc[nH]3)c2)C1
InChIKey: ASQKPZFQDFQZCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.86, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCC/C=C1\OC(=O)c2ccccc21
InChIKey: WMBOCUXXNSOQHM-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin) assessed as inhibition of mustard oil-activated current
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 188.23, ALogP 3, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CCCN1CCO[C@H](c2ccc(F)c(O)c2)C1
InChIKey: GGNXXNYKGWVORA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.31, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1CCO[C@@H](c2ccc(F)c(O)c2)C1
InChIKey: GGNXXNYKGWVORA-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.31, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1CCO[C@H](c2cc(O)cc(O)c2)C1
InChIKey: VZDVSSOINOOOOJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCN1CCO[C@@H](c2cc(O)cc(O)c2)C1
InChIKey: VZDVSSOINOOOOJ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccccc2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: RATLHLFNSBYGID-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 611.71, ALogP 4.85, HBA 5, HBD 5, PSA 111.36, QED 0.2
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIKey: AWJUKDQERXTXHY-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.69, ALogP 3.77, HBA 5, HBD 6, PSA 140.46, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: DSFQNRDBSSXAGS-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2N)C(N)=O)c(C)c1
InChIKey: FPRGMDNECUUAFV-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 465.48, ALogP 1.39, HBA 5, HBD 5, PSA 139.34, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1N)C(=O)NC(C)(C)C
InChIKey: FQVOQFDNIZIQOT-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.45, ALogP 3.28, HBA 5, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1C(O)CCCC1O
InChIKey: XZCGVHQBCITDBO-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.62, ALogP 5.95, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIKey: JDORNNHHHQXMCA-NHCUHLMSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]diltiazem from human Cav1.2 expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.59, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: VXNCNVGVUUUFPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.44, ALogP 5.04, HBA 4, HBD 2, PSA 67.37, QED 0.46
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: VTTRFTSEAVQHSR-MAUKXSAKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 345.4, ALogP 4.09, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1
InChIKey: SRISCUOQTDYYHZ-PKOBYXMFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
InChIKey: DIVLZGMOXGKIOU-QFBILLFUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
InChIKey: VUQMYHHPJSYQNN-XUZZJYLKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 5.66, HBA 5, HBD 1, PSA 67.17, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: SIMNHPGTUXYIRW-NZQKXSOJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.79, HBA 7, HBD 1, PSA 79.64, QED 0.57
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
InChIKey: YAOFOVYWIFNOKW-XUZZJYLKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
InChIKey: OWLHVXVPQWFVKL-WIOPSUGQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
InChIKey: NDZOHKAXFDFNIC-WIOPSUGQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: HUVCXVMEQIZCIY-FXAWDEMLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.46, ALogP 4.11, HBA 6, HBD 1, PSA 76.4, QED 0.58
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NHWFEYYJOLZGNB-XUZZJYLKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YSFGCARYACLFDS-WIOPSUGQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.61, ALogP 4.1, HBA 7, HBD 1, PSA 73.65, QED 0.47
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OC1CCN(C)CC1
InChIKey: QBOYVPOZZYKQRT-NZQKXSOJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.56, HBA 6, HBD 1, PSA 70.41, QED 0.62
Compound (SMILES): N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSFBXECHPWLXOZ-LITSAYRRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: XZLGYNGUWUQCLQ-WIOPSUGQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.49, ALogP 5.2, HBA 4, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: IJICIGXZTZGSSZ-LITSAYRRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: VIGFESXSWDXMJU-LMSSTIIKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: VLTNUYNTYZRWQD-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.36, ALogP 6.15, HBA 5, HBD 3, PSA 106.07, QED 0.3
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LSVIBAPJYUUVJJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 5.13, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12
InChIKey: BTAQQMMTAQWGCF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.8, ALogP 5.79, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c12
InChIKey: UFWXSGVSQZKZTR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.42, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1
InChIKey: HSRLNUAQDDFCIE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding to low affinity site of human serum albumin
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.43, ALogP 1.53, HBA 6, HBD 2, PSA 136.8, QED 0.76
Compound (SMILES): CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: FTEPMVFWUZEGMB-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 3036 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.5, ALogP 4.18, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: QVNNULSQYVPEID-SSDOTTSWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor by transactivation assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SORRVACNJJPKKG-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor in SW1353 cells by whole-cell binding assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: FGMYUHULLBIYFO-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SJONUAZTIADEJJ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): O=C([C@H]1CN(C2CCCCC2)C[C@@H]1c1ccc(Cl)cc1)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: PECFGJOOKPMVNA-SAIUNTKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.26, ALogP 6.33, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1F
InChIKey: UQIQXCRYYCAMIP-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DWSKUCKCKWZRHM-RYRVMRHHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.58, ALogP 3.99, HBA 4, HBD 2, PSA 57.72, QED 0.64
Compound (SMILES): COc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DCARXLWLPRTJDD-XSBVVTFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]p-Cl-DPDPE from rat recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.55, ALogP 3.69, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: DKBVVKQGKJTCLS-NQHRYMMQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 404.51, ALogP 3.21, HBA 4, HBD 2, PSA 57.72, QED 0.69
Compound (SMILES): COc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NGVIJPSZRGAUGY-AGILITTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat recombinant mu opioid receptor expressed in C6 cells
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
InChIKey: HCVVJCJMDGFGMO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.25, ALogP 1.33, HBA 5, HBD 2, PSA 112.33, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: YFJDLZNHABYACJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.2, ALogP 2.24, HBA 4, HBD 2, PSA 103.1, QED 0.74
Compound (SMILES): CCS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIKey: MVGABTCTHPSFLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NMDA NR1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.22, ALogP 2.63, HBA 4, HBD 2, PSA 103.1, QED 0.71
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: WZBKUESQVZMMIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.56, ALogP 4.23, HBA 5, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): CCN1C(=O)COc2ccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: AVSPJTOPUUMEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.59, ALogP 4.62, HBA 5, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1
InChIKey: JWONPKLHXBYJHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.62, ALogP 5.01, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: JXYPPXBLBAOPFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: INTNFBLOCHQCER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.58, ALogP 3.49, HBA 6, HBD 0, PSA 58.14, QED 0.54
Compound (SMILES): CCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: VIFANYIGAFDRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.61, ALogP 3.88, HBA 6, HBD 0, PSA 58.14, QED 0.49
Compound (SMILES): CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: GHBSODKXXQMXAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 0, PSA 58.14, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CC(C)C)C(=O)CO5)CC3)cccc2n1
InChIKey: FBMSAIJAXIAMBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.63, ALogP 4.12, HBA 6, HBD 0, PSA 58.14, QED 0.48
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Br)c2)n1CC1CC1
InChIKey: NGBMQCUWIZPJCG-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.38, ALogP 5.07, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(OC(F)(F)F)c2)n1CC1CC1
InChIKey: FLYCNFMYRXXCOY-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.48, ALogP 5.21, HBA 4, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: ONKRCYRPFLCEQL-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.48, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.69
Compound (SMILES): COCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WOOLJWGVJCDMEU-QJOMJCCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 400.47, ALogP 4.56, HBA 4, HBD 0, PSA 43.59, QED 0.76
Compound (SMILES): CCOCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WCVDFGYSWQKAQI-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.49, ALogP 4.95, HBA 4, HBD 0, PSA 43.59, QED 0.65
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2Cl)n1CC1CC1
InChIKey: FONNLSRQODSVPE-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: FDQPKQBWLVQVKC-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.47, ALogP 5.46, HBA 3, HBD 0, PSA 34.36, QED 0.61
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: RWPLAHLWOIJVAB-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.51, ALogP 5.63, HBA 3, HBD 0, PSA 34.36, QED 0.65
Compound (SMILES): COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: UBYJCLVXLMEREE-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 426.5, ALogP 5.33, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2N(C)C)n1CC1CC1
InChIKey: BLBIJEGJALRLOC-QOMWVZHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.55, ALogP 5.39, HBA 4, HBD 0, PSA 37.6, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2ccccc12
InChIKey: GNEBUQTZKVXTKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.46, ALogP 3.74, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): COC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: QEUHNGLNTGDSQX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)O)ccn1
InChIKey: YEWWNCGLLYVLPS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCc2ccco2)ccn1
InChIKey: FJOKEPFTMZTYDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCc2ccncc2)ccn1
InChIKey: JBPPWJQAFFNTHJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCCn2ccnc2)ccn1
InChIKey: QUWBNMYILIJKRQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: KXAKUYHOMVNFBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 516.04, ALogP 6.47, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): NC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: JOJWHUPSORPQDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.5, ALogP 3.67, HBA 4, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): COC(=O)c1cncc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: OASPCDILGCFCDY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)O)c1
InChIKey: RDQSNARBRVOISS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCc2ccco2)c1
InChIKey: RHDUIDGQTRHIQT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCc2ccncc2)c1
InChIKey: PBAQWBCTWPMCBU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCCn2ccnc2)c1
InChIKey: APWXLRMFNDETFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39