lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 15350 nM (pChEMBL 4.809999942779541)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-RFYMFKDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-beta-2 kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Tested for the inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required against 5-HT uptake in rat cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: JQBLEBHNQPKFKG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CCN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: MJGIIZLIKBMVQO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 260.34, ALogP 1.19, HBA 4, HBD 2, PSA 56.73, QED 0.84
Compound (SMILES): CCCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PIZWZQQKQFIBPD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.66
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against cloned human alpha-1D-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human D1 receptor expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(OCc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KTXWLWWFYDYESF-MNKNVGQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RXOYYGMYKUAUNP-HYXRUMHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [125I]OXY from Opioid receptor kappa 2b of guinea pig brain membranes (pretreated with BIT(mu) and FIT(delta) and in the presence of (-)U50,488)
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration required against Dopamine receptor D2 in rat striatum
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.52, ALogP 3.36, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIKey: IDGWYMMARYUEBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: In vitro inhibitory concentration required against Tyrosine phosphatase SHP-2 in the presence of 300 nM DTT
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: BBXYTWYGJXPWTP-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.49, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: SPDFYEGKQZMPHC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 232.29, ALogP 0.46, HBA 4, HBD 3, PSA 65.52, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Concentration required for 50% inhibition of binding against human Alpha-1D adrenergic receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: In vitro inhibitory concentration required against Tyrosine phosphatase SHP-2 in the presence of 300 nM DTT
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human Cytochrome P450 19A1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: In vitro inhibitory concentration required against Tyrosine phosphatase SHP-2 in the presence of 300 nM DTT
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expressed in Escherichia coli RIL cells using 5-FAM-AVLQSGFR-Lys-(Dabcyl)-K-amide as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition and measured every 30 sec for 60 cycles by FRET based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC-beta2 kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration to stimulate rat Dopamine receptor D2L mediated [3H]thymidine incorporation into growing cells using mitogenesis assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cdc2 kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-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  34450 nM (pChEMBL 4.4629998207092285)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration required against Dopamine receptor D2 in rat striatum
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was tested for antagonist activity against Opioid receptor delta 1 on mouse vas deferens (MVD) smooth muscle preparation using DPDPE as antagonist ligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition of Sprague-Dawley rat brain cytosolic Adk using [2-3H]adenosine incubated for 15 mins by scintillation spectrometry
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration to stimulate rat Dopamine receptor D2S mediated [3H]thymidine incorporation into growing cells using mitogenesis assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  27039 nM (pChEMBL 4.567999839782715)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Partial agonist activity expressed as inhibition of contraction of mouse vas deferens (MVD) smooth muscle at 1 uM conc.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for binding affinity towards CCK-B in rat cortex by displacement of [3H]pBC264 radioligand
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
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 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human Adk using [U-14C]adenosine by liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration to stimulate human Dopamine receptor D4.2 mediated [3H]thymidine incorporation into growing cells using mitogenesis assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37