lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist 100 nM. (Class of assay: confirmatory) 
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56
Compound (SMILES): CCCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QWKSNMYGEFJJIU-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 470.6, ALogP 6.46, HBA 6, HBD 1, PSA 77, QED 0.35
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: WYJRHMPICZARGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 3.76, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescently labeled ligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescently labeled ligand from androgen receptor by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.59, ALogP 5.34, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 4.475 nM (pChEMBL 8.350000381469727)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 1.722 nM (pChEMBL 8.760000228881836)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 8.584 nM (pChEMBL 8.069999694824219)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 2282 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.26, ALogP 2.95, HBA 5, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
InChIKey: PJPXYNKEROPCAD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Alpha-1D receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.58, ALogP 2.95, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIKey: WAEVDDXBNJUJNE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Alpha-1D receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.63, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1
InChIKey: PSWXVBZJWHEKPU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Alpha-1D receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.6, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4504 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist 3.7 nM. (Class of assay: confirmatory) 
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: WYJRHMPICZARGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 3.76, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescently labeled ligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.59, ALogP 5.34, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 2.977 nM (pChEMBL 8.529999732971191)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 0.786 nM (pChEMBL 9.109999656677246)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 12763.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.26, ALogP 2.95, HBA 5, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
InChIKey: PJPXYNKEROPCAD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.58, ALogP 2.95, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIKey: WAEVDDXBNJUJNE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.63, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1
InChIKey: PSWXVBZJWHEKPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 466.6, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist 11 nM. (Class of assay: confirmatory) 
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: WYJRHMPICZARGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter plates (Corning, catalog number #3686) using a total volume of 50 ul of an assay buffer composed of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1.75 mM Na3VO4. Various concentrations of the test compound or vehicle controls were pre-incubated for one hour with 0.055 ug/ml of the human p38alfa (SAPKa) enzyme (obtained from University of Dundee). The reaction was started by addition of biotinylated ATF2 substrate and ATP in concentrations around their Km values (final concentration 0.62 uM and 60 uM respectively) and took place for one hour at 25 C. Addition of the detection reagents, streptavidin XL665 and anti-phosphoresidue antibody coupled to Europium cryptate, caused the juxtaposition of the cryptate and the XL665 fluorophore, resulting in fluorescence energy transfer (FRET). The FRET intensity depends on the amount of bounded cryptate antibody, which is proportional to the extent of substrate phosphorylation.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.44, ALogP 3.76, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 517.59, ALogP 5.34, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 1.353 nM (pChEMBL 8.869999885559082)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 394.26, ALogP 2.95, HBA 5, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist control. (Class of assay: confirmatory) 
Measurement: EC50  15.4 nM (pChEMBL 7.811999797821045)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 8.694 nM (pChEMBL 8.0600004196167)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 6.468 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.26, ALogP 2.95, HBA 5, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  31510 nM (pChEMBL 4.501999855041504)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 2.484 nM (pChEMBL 8.609999656677246)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-selectin transrepression by luciferase reporter gene assay
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 11018 nM (pChEMBL 4.960000038146973)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) antagonist assay Set 2. (Class of assay: confirmatory) 
Measurement: IC50 ~ 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) antagonist assay Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist 1.2 nM. (Class of assay: confirmatory) 
Measurement: EC50  173 nM (pChEMBL 6.76200008392334)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56