lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OIANLDXMUCMGOG-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.93, ALogP 5.88, HBA 3, HBD 0, PSA 47.34, QED 0.57
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: UOPVVQWLFUUMSP-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.87, ALogP 4.51, HBA 4, HBD 0, PSA 56.57, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GOHKIDSTSAUHCB-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.35, ALogP 3.91, HBA 4, HBD 0, PSA 64.41, QED 0.73
Compound (SMILES): CC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JRMYTEMFHGPYNN-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.85, ALogP 4.86, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JKKYDDVIHYJRRB-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.85, ALogP 5.08, HBA 4, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MNKMBYRMJVXBPK-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.78, ALogP 4.99, HBA 3, HBD 0, PSA 47.34, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)cn1
InChIKey: OEKPVDAQJATZGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.59, ALogP 3.28, HBA 10, HBD 1, PSA 101.66, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: NXFHEWHRZWCTEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: WRDKHOAPBRCYSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.48, ALogP 1.75, HBA 8, HBD 2, PSA 88.33, QED 0.7
Compound (SMILES): CC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIKey: UVWTVDFYOPDZJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.52, ALogP 2.01, HBA 8, HBD 1, PSA 96.61, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)n2nc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1OC
InChIKey: VUKYWEMGKPJSJA-IVYBTYKASA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.86, HBA 5, HBD 0, PSA 53.35, QED 0.78
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PKXVBXQWZXYOGL-XCUIMDOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 4.49, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAEXFDVJMFJGFO-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PUTFWTSPTVZYFR-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAIDYGQDVPGIRK-NYBJAGPHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
InChIKey: PUQFGUSERAJQFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.39, ALogP 3.98, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): COCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: TXHZITANBAJZEM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.34, ALogP 2.93, HBA 7, HBD 2, PSA 97.39, QED 0.77
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: GYLXXAGXBDRUHI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.37, ALogP 2.97, HBA 7, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc2c(s1)CCOC2
InChIKey: WGBGKFSPGAVVBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.32, ALogP 2.55, HBA 7, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): COCCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: JDPUXQSKWRFVOE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 454.39, ALogP 3.36, HBA 7, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: SWYYAXGUDZLFKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): c1csc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WKJDCMFOOMWIQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: OMHJCIKDJWLJRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 498.63, ALogP 3.73, HBA 8, HBD 1, PSA 79.54, QED 0.42
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: UTCHHJRKMDMXSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.55, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccn5)CC4)c3n2)c1
InChIKey: FTMXCPSPLOHTFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1
InChIKey: PFXAZSDLGHSWGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIKey: JDIMUQGRASLCKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1
InChIKey: IUQYTHJFTMSDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.69, ALogP 4.72, HBA 9, HBD 1, PSA 92.43, QED 0.31
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: NEXHZTSGFKLJQD-SSDWJNDTSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UXTMTCULOZQOPD-IRVACUKQSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FUKOIAOTNSHHJQ-VUPXXRIVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: RJFWKMUAMBANKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.67, ALogP 5.07, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: OPEFUTCWWOFWSN-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.67, ALogP 4.77, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): COCCOc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: QDNFPGPYDSKNSC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.37, ALogP 2.81, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1
InChIKey: KCBMMYUZSJZEEC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 502.44, ALogP 4.77, HBA 7, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: TUQAZFRFRVHOMZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): COc1cc(C)c(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: SCYQEBQFJHOUOV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.43, ALogP 4.16, HBA 8, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1
InChIKey: GFHDZJKEYHPWMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.36, ALogP 3.99, HBA 7, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: HGLYXSLZOIRAJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.6, ALogP 3.95, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: CIYPRIYMRXXGKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1
InChIKey: UXNMHXVQYCSDTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.56, ALogP 3.94, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1
InChIKey: PPKZLTMKAKJNMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 585.75, ALogP 3.99, HBA 10, HBD 1, PSA 92.01, QED 0.26
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WJXACEILBUSAPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.31, ALogP 0.96, HBA 7, HBD 2, PSA 100.05, QED 0.73
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: VLNLIVDYHRPHDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.44, ALogP 1.35, HBA 9, HBD 2, PSA 101.22, QED 0.7
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1
InChIKey: GSFVUGVRHJRWKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
InChIKey: VUJCDWNPYWBSJU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.35, ALogP 3.94, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c2ccccc21
InChIKey: NPDQVMSMJHIPDQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.29, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Nc1nc2ccnc(-c3c[nH]c4ccccc34)c2[nH]1
InChIKey: VDQPKRPHLSTBEH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.28, ALogP 2.69, HBA 3, HBD 3, PSA 83.38, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cncc(O)c5)nc43)CC2)cc1
InChIKey: CQIAVDKVGABVRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 485.59, ALogP 3.58, HBA 9, HBD 1, PSA 92.43, QED 0.46
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIKey: XRNPOAWCERFOHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.54, ALogP 2.8, HBA 10, HBD 1, PSA 105.32, QED 0.42
Compound (SMILES): CN1CCc2c(c3ccccc3n2/C=C\c2ccccc2)C1
InChIKey: ZLTIDZRETNUAHX-KAMYIIQDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 288.39, ALogP 4.26, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCC2C(C1)c1ccccc1N2/C=C/c1ccccc1
InChIKey: IESQFAFNQAYROM-SDNWHVSQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.41, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
InChIKey: XQDRWCFJBHLWPR-RAXLEYEMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 302.42, ALogP 4.57, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: IDFOCEQDKOOOER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1
InChIKey: BBWVBLPWIQCZOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.27, ALogP 4.11, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1
InChIKey: VWASPBPUXCRHTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.34, ALogP 4.26, HBA 3, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIKey: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.41, ALogP 4.66, HBA 4, HBD 3, PSA 111.2, QED 0.38
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BZBBTGCKPRSPGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induced ERK1/2 phosphorylation incubated for 5 mins by Alphascreen assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.32, ALogP 2.76, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: KRPHBUMURAALTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 318.46, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1
InChIKey: DCLGJKYZQBEHEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER by reporter gene assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.35, ALogP 3.49, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: JQRFWBUMHAMLAJ-VJTSUQJLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 523.12, ALogP 4.73, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccc2)C1
InChIKey: IWEWIZBBORJKBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308.4, ALogP 4.01, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(F)c1
InChIKey: DUZFRLZTNIIHKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1
InChIKey: FYGREZKTJIXWIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.37, ALogP 2.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3)CC2)cn1
InChIKey: HINKMWDUWUDTBD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3C)CC2)cn1
InChIKey: FEZPTHLPTMCLCG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.34, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccc(F)cc3C)CC2)cn1
InChIKey: TXUAASRHJQYVLZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 3.47, HBA 7, HBD 0, PSA 65.3, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Fc1cccc(CCNC23OC4C5C6CC(C7C6C4C72)C53)c1
InChIKey: CWYDYWFZPBTTIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 297.37, ALogP 2.44, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1
InChIKey: CGNRUWDZGYKKEN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.44, ALogP 3.61, HBA 7, HBD 0, PSA 65.3, QED 0.63
Compound (SMILES): COCc1nnc(N2CCC(Oc3ccccc3C)CC2)n1-c1ccc(OC)nc1
InChIKey: HXIRLHUUEPTFOL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 3.17, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3)C2)cn1
InChIKey: WVFYHTPKCKLCDM-QGZVFWFLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.64, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3C)C2)cn1
InChIKey: XHLKHNZUBYHMGL-QGZVFWFLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 2.95, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccc(F)cc3C)C2)cn1
InChIKey: WUWFMAPHIGQASK-QGZVFWFLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.08, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2)cc1
InChIKey: RMOCLYAXEFWGCG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 254.29, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: ZDUOYBOFMKORCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-QGZVFWFLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PEQYLPNRGBWXGI-QGZVFWFLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 2.92, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3cc(F)cc(F)c3C)C2)n1-c1ccc(OC)nc1
InChIKey: IGNSUDMIGORDMP-MRXNPFEDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.44, ALogP 3.06, HBA 8, HBD 0, PSA 74.53, QED 0.57
Compound (SMILES): COCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-KRWDZBQOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3)C2)cn1
InChIKey: KAOZZDOSJCXQAS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1
InChIKey: GNYKLFXXXBPLNY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.29, ALogP 4.75, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
InChIKey: UZEPPAOAIDTLTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.26, ALogP 3.54, HBA 4, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DRRBJCNZGQGKSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.47, ALogP 5.22, HBA 5, HBD 1, PSA 99.35, QED 0.42
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3Cl)C2)cn1
InChIKey: BKPNHETWBVUDLZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.9, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: CRPOHCGFYLWZQB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 2.74, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIKey: MJXVEMJWXWSIKH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 3.04, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3C)C2)cn1
InChIKey: YCUKNIRQPJXXQQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)ccc3C)C2)cn1
InChIKey: MKZDOQYJCPTCKZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: DFZZGJMXAGYQAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 495.47, ALogP 4.9, HBA 7, HBD 2, PSA 106.85, QED 0.41
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PLAXNJZZHKHVHY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.43, ALogP 2.53, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: TVDHOONBSNHWKJ-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 517.67, ALogP 4.56, HBA 6, HBD 3, PSA 92.71, QED 0.44
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: HLUXTZQWSRDLAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.44, ALogP 3.08, HBA 3, HBD 3, PSA 66.15, QED 0.6
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: XTSOIKPIGSXYHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: LBJTUHVRXHPERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: SYWUIAOLWMUYTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Csk
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: POVKMUXXHHNJIG-CECLQJIQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 5.66, HBA 6, HBD 3, PSA 126.46, QED 0.25
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
InChIKey: FEZQZQTWDYTJPE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.36, ALogP 2.25, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N
InChIKey: IAMIFCZOYVOTFD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 277.41, ALogP 2.67, HBA 3, HBD 1, PSA 58.69, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: OXAVBDIDWNTRGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivation
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.92, ALogP 5.87, HBA 5, HBD 1, PSA 99.35, QED 0.35
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIKey: GCZHKZTYTMTFGU-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.76, ALogP 5.52, HBA 6, HBD 4, PSA 91.85, QED 0.28
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@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: UGGXZOFPTPJQCH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: BQEKEXJQGDNDDF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.28, ALogP 3.03, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: CDARLLLKPJHKBU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 390.28, ALogP 2.98, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SJFWZPJFJSGSAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.3, ALogP 4.44, HBA 3, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: PSGSPCJHCOUEEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: YJQYGQPSFWVGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: KRRWQWFEECDVMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.53, ALogP 4.34, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-DZBJMWFRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: WCPKEBYJPDOASM-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 756.59, ALogP 5.78, HBA 10, HBD 2, PSA 129.98, QED 0.16
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: FUDQNOGEMXSUSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75