lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DYDOIAFFGMROAL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.43, ALogP 5.19, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1C=[N+](C)c2ccccc21
InChIKey: SWQWEWYADDAXRZ-NDKIRZHOSA-O
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonistic potency for NK-2 receptor was determined in vitro using isolated rabbit pulmonary artery.
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 589.72, ALogP 3.63, HBA 4, HBD 2, PSA 92.96, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: SVFCIDRSOYMBLN-PJEYUXBHSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for NK-2 receptor was determined in a radioligand binding assay using chinese hamster ovary cells.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 698.83, ALogP 4.29, HBA 8, HBD 3, PSA 149.34, QED 0.15
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(F)cc1)O2
InChIKey: JFBQVFCNTWRGTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cc(O)ccc2cc1O
InChIKey: BPJREZOZUXMGDW-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 327.77, ALogP 3.83, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: FSSLOFIETJPRRA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 453.52, ALogP 4.39, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Oc3ccccc3)cc1)O2
InChIKey: LJGHNDSRUFUWSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.55, ALogP 6.01, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CO[C@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-ILQWBHDJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO
InChIKey: CMHCBVUOMXLSGS-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.73, ALogP 2.43, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCNc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DUKKUETTYYTCOP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.42, ALogP 5.28, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): c1cc2c(N3CCOCC3)nc3ccsc3n2c1
InChIKey: MQRSAESBFCOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.33, ALogP 2.39, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(Br)cc(Br)cc1-3
InChIKey: ZWRSZEGSVDENRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding towards human progesterone receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.16, ALogP 6.38, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: OYQJNUJWLVFCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): COc1cc(Br)cc2c1OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: MZIFJAQJEZFKDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 5.62, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): NCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: ZYEKZRBOJZGNEJ-FQEVSTJZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.34, HBA 3, HBD 4, PSA 96.25, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO
InChIKey: USLLFRDCVGESHH-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 288.28, ALogP 1.91, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO
InChIKey: NBQBQLCEBJBVHX-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.29, ALogP 1.68, HBA 6, HBD 2, PSA 114.47, QED 0.29
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCOCC2)cc1
InChIKey: WEZCXOSTNFUHCF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin was determined
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 630.19, ALogP 3.01, HBA 8, HBD 0, PSA 102.83, QED 0.42
Compound (SMILES): C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: MSVKSHZVXNPCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCOC(=O)CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: PQWUNHKJEXFYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.44, ALogP 2.23, HBA 7, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone in T47D human breast cancer cell
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): c1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ZJCWWTLTVPRANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 3.88, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(Br)[nH]c12
InChIKey: FVXHPCVBOXMRJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 214.03, ALogP 0.7, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DLRDSROWZPGGDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 2.83, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1
InChIKey: LJBHFCJUGLSHFE-SANMLTNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.61, ALogP 3.53, HBA 4, HBD 4, PSA 105.48, QED 0.28
Compound (SMILES): Fc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: JELVCMOTKGSBCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.44, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: YUTYMOJIEPDZRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.89, ALogP 4.53, HBA 5, HBD 0, PSA 23.78, QED 0.52
Compound (SMILES): Cn1cnc(N)c2ncnc1-2
InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P13Kgamma (unknown origin)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 149.16, ALogP -0.1, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)=O)c[nH]3)cc2)cc1OC
InChIKey: PUGVVCVHIQBVOQ-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.51, ALogP 2.87, HBA 7, HBD 3, PSA 105.7, QED 0.29
Compound (SMILES): COc1cccc2c1-c1ccccc1C(c1ccccc1)O2
InChIKey: SZYXTCHBPGBQPM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.35, ALogP 4.84, HBA 2, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: YJKPBUFSXAUNPN-XSYKACSLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O
InChIKey: SDWSBMKMILEYGK-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase with respect to FPP
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.6, ALogP 4.6, HBA 6, HBD 4, PSA 175.5, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCC1
InChIKey: FRZBEYVOLNQETR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.91, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCC1
InChIKey: KTJWHJNBTXITCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.52, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2cc1O
InChIKey: PHRLXUJXDQNSFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Cl)c(Cl)c1)O2
InChIKey: KULQOYWLHMRRIA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.34, ALogP 5.52, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin receptor.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F
InChIKey: UEKLAZGZLXRYAO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.33, ALogP 3.51, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2nc3ccsc3n3cccc23)CC1)N1CCCC1
InChIKey: BGPSOKRQZWMDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.49, ALogP 2.29, HBA 6, HBD 0, PSA 44.09, QED 0.71
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: WGJICLLGFIVHNE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): Cn1cnc2ncnc(N)c21
InChIKey: HCGHYQLFMPXSDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Cl)cc1)O2
InChIKey: KVKWTXCWMNRXJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: GHHQOEGOQYZOJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: VMNQRXDFPPQGIH-GCXOHJGRSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for NK-2 receptor was determined in a radioligand binding assay using chinese hamster ovary cells.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 810.76, ALogP 5.74, HBA 9, HBD 4, PSA 171.12, QED 0.07
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c-3cc(Br)c(C=O)c1F
InChIKey: VXRUDZMHVUXDPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding towards human progesterone receptor; Not tested
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.26, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cc1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Evaluated for its ability to inhibit high affinity uptake of [3H]-5-HT using rat nerve endings obtained from brain regions enriched in serotonin transporter (5HTT)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Evaluated for ability to inhibit high affinity uptake of [3H]5-HT using rat nerve endings obtained from brain regions enriched in serotonin transporter (5HTT)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OXMXHGSZCHXXHV-SANMLTNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.65, ALogP 2.9, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIKey: HYSMCRNFENOHJH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.52, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: ICIKOHAEIYEYSE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin was determined
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 503.05, ALogP 3.39, HBA 6, HBD 0, PSA 73.29, QED 0.55
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: VVOKUTLMKHSKLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Effective dose against CRF stimulated cAMP production in CHO cells expressing human Corticotropin releasing factor receptor 1
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 4.57, HBA 6, HBD 0, PSA 56.71, QED 0.59
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VCJOCQOXJUMEBE-HBMCJLEFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.58, ALogP 2.59, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(-c2ccccc2)cc1-3
InChIKey: ZLWINLVDXSESKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.47, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c1OCc1c-2ccc2c1C(C)CC(C)(C)N2
InChIKey: VEPGVDFXBPMYAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.4, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIKey: PLMKYGHASWACNG-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.44, ALogP 2.61, HBA 6, HBD 2, PSA 117.8, QED 0.55
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c-3cc(F)cc1[N+](=O)[O-]
InChIKey: FLVQAJVWSKGCPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.37, ALogP 4.99, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): C=C(CC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIKey: QOCGFUBRPXAZJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.46, ALogP 0.43, HBA 10, HBD 5, PSA 210.54, QED 0.27
Compound (SMILES): CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIKey: DRJDHULKURBTLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): c1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1
InChIKey: XVBNTXFFWWXLMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]- PDBu from Protein kinase C alpha C1b domain
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): CC(=O)NC(CCN(C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC12)C(C)=O)c1ccc(F)cc1
InChIKey: CAEPLYYVQDXCOH-WBJUMYHASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.73, ALogP 7.08, HBA 2, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O
InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is equal to 1 mg/10 mL. A 10 μL sample of this solution is then added to 990 μL of pH 8 buffer (0.1 M HEPES, 0.14 M NaCl), and the solution is allowed to stand at room temperature overnight.The enzyme solution is prepared by diluting 20 μL of DPIV (concentration 2.5 nM) into 40 mL of pH 8 buffer.The substrate solution is prepared by dissolving 2.0 mg of L-alanyl-L-proline-para-nitroanilide into 20 mL of pH 8 buffer.250 μL of enzyme solution is added to well #B1 to #H1, #A2 to #H2, and #A3 to #H3 of a 96 well plate, while well #A1 receives 250 μL of pH 8 buffer instead of enzyme solution. 904 of pH 8 buffer is then added to column 5 (from well #A5 to #H5).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 212.06
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.12
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1
InChIKey: IDOUEUWKDVPZSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.54, ALogP 2.21, HBA 5, HBD 4, PSA 121.52, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: MGHMWKZOLAAOTD-DEOSSOPVSA-N
Target: Chaperone SurA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ABZ6
Assay: Inhibition of rhodamine-WEYIPNV binding to Escherichia coli SurA by fluorescence anisotropy
Measurement: IC50 = 23330 nM (pChEMBL 4.630000114440918)
Descriptors: MW 426.47, ALogP 4.7, HBA 3, HBD 3, PSA 91.42, QED 0.42
Compound (SMILES): c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: UIWIIDXHKUCNGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.93, HBA 4, HBD 0, PSA 20.54, QED 0.52
Compound (SMILES): C1=CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: VZWGNPPCNCQGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.35, ALogP 3.32, HBA 4, HBD 0, PSA 20.54, QED 0.62
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
InChIKey: WVHKFNAMXDIZSR-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.38, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIKey: ZDPNKNSRWQOPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 200.05
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)cc1
InChIKey: REHPNGSPEHIGJK-DNVCBOLYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: The compound was evaluated for its inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.54, ALogP 1.69, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: JAZMZJDLZUDIDG-NSCUHMNNSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.32, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1
InChIKey: KCNKJCHARANTIP-SNAWJCMRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.33, ALogP 5.92, HBA 3, HBD 0, PSA 25.61, QED 0.43
Compound (SMILES): C=CCN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: ICPGWJRDLWZVKA-WOJBJXKFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 440.38, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CC(C)c1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cccc(O)c2cc1O
InChIKey: GWKYLSPGXDVNHO-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.77, ALogP 3.83, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1Cl
InChIKey: GRBRTCUKNIBBOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ANJGZJUIHVVPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NPFKLNZJQFUMPY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NR2B receptor in rat cortical synaptic membranes
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 321.42, ALogP 3.72, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: GFJCZELBSGPAPC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 2.39, HBA 7, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: JQNWPWUJMRAASQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.88, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: RNTIMLQORXMWOI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.39, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ANFAAJVPGXQKBB-NXCFDTQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 588.73, ALogP 2.07, HBA 7, HBD 5, PSA 176.92, QED 0.23
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was tested in vitro for inhibition of Prolyl endopeptidase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 214.07
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIKey: URARQFSGUNLECM-SNAWJCMRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.32, ALogP 5.31, HBA 4, HBD 0, PSA 38.5, QED 0.47
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: JZTVSOZSLJMGFA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 4.03, HBA 7, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): C=CCN(C)CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: WNSWHJDIWSRBGI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.52, ALogP 4.13, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): COc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: HZZKKMSFRUPAOX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.48, ALogP 4.22, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3nc4c(Cl)cccc4s3)cc2c1
InChIKey: HSJLIVRPUWALLP-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibitory activity against Human alpha polymerase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 384.84, ALogP 5.07, HBA 5, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
InChIKey: JAPBAKGEKZXGRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding towards human progesterone receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 329.8, ALogP 5.65, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1
InChIKey: FNZKIJOTNKEJBF-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): C=CCN(C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
InChIKey: YDWPQZUWZDRRSE-AATRIKPKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.35, ALogP 5.19, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIKey: PPLTVWUUFGVURW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.42, ALogP 6.72, HBA 3, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1
InChIKey: XLWAMJXKTDIELH-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.4, ALogP 6.05, HBA 3, HBD 1, PSA 41.15, QED 0.29