lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1N1C(O)=CS(=O)(=O)N=C1S2
InChIKey: SIZXKFNOVBWSRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 284.32, ALogP 1.66, HBA 6, HBD 1, PSA 79.2, QED 0.84
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CC1(C)CCC/C1=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: GVUZUACYKWIPDH-FLOXNTQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 241.29, ALogP 1.38, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NN=C(N)N)c(C)c1
InChIKey: RHPCJMXSEZMKKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.33, ALogP 0.08, HBA 3, HBD 3, PSA 110.57, QED 0.4
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCC1)C(=O)O
InChIKey: YKXZBGZJQFAHNN-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 199.21, ALogP 0.35, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncn(C)n3)cc12
InChIKey: VRVUZPDUWIVKCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 1D receptor from pig caudate membrane using [3H]5-HT as radioligand
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BFYLWDPWHMQUOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 264.31, ALogP 0.52, HBA 3, HBD 4, PSA 108.07, QED 0.37
Compound (SMILES): c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: OYGFMRULGQRDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.41, ALogP 3.21, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)c1cccc2ccccc12
InChIKey: QSLKISPBEMGBSK-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 312.31, ALogP 4.3, HBA 1, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=P(O)(O)C(CC1CCCCC1)c1cccc2ccccc12
InChIKey: KHFOHHFJJGNBOG-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 318.35, ALogP 5.03, HBA 1, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ARMKFSFVQYRQSN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.45, ALogP 6.65, HBA 2, HBD 3, PSA 60.16, QED 0.32
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: JKKCOSVNEUQLLQ-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 607.69, ALogP 1.83, HBA 7, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: RWMUIYSHQYMFGT-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 670.77, ALogP 0.69, HBA 8, HBD 6, PSA 235.25, QED 0.1
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: BAEPUUWETTZONO-FIXSFTCYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.69, ALogP 2.59, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCCCCC(=O)O)cc1
InChIKey: RWUWYLCTALMPPI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 376.45, ALogP 3.14, HBA 6, HBD 1, PSA 82.81, QED 0.51
Compound (SMILES): CN1CCC2(CC1)COc1c(O)cccc12
InChIKey: YNRDWVIYBCVSGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC1CN(C)CCC12COc1c(O)cccc12
InChIKey: BQENLWFUKSDROS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 233.31, ALogP 1.99, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1
InChIKey: TWVWKVHMRMXBRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.56, ALogP 4.78, HBA 6, HBD 0, PSA 45.9, QED 0.37
Compound (SMILES): C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: RCXDTIWYBMIRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCC(CC)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: WGIDMAYAWXETPY-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N=C(N)NNS(=O)(=O)c1cccc2ccccc12
InChIKey: SFLSAUQGWURRKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 264.31, ALogP 0.52, HBA 3, HBD 4, PSA 108.07, QED 0.37
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NN=C(N)N)cccc12
InChIKey: QDJMPJLVUGQLNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.38, ALogP 0.37, HBA 4, HBD 3, PSA 113.81, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: LBTKBOXSMBAAAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(OC)cc1
InChIKey: QTLPNFZRBVSFGU-XMMPIXPASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 426.47, ALogP 4.55, HBA 5, HBD 1, PSA 77.52, QED 0.46
Compound (SMILES): COc1ccc2c(CNCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: LLLKRNKMPNBPPO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 6203 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.45, ALogP 5.2, HBA 3, HBD 1, PSA 34.15, QED 0.52
Compound (SMILES): CCCc1nc(CO)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ARYGHSNZESJNGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.48, ALogP 3.92, HBA 6, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): CCOC(=O)CCCCCOC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: HHSHWHNTZZRHFL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.51, ALogP 3.62, HBA 7, HBD 0, PSA 71.81, QED 0.33
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: GKQCJUSPLSEUKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: DKUJACOBAKIJQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: LLZPXWNSZOEXRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): CCCc1nc(C(=O)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HFTHXQBUJNFWTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.41, ALogP 3.65, HBA 5, HBD 3, PSA 129.72, QED 0.52
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)c21
InChIKey: BCLCATIAJDFAPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: IJPJFSRSZPHFNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): O=P(O)(O)C(Cc1ccc(-c2ccccc2)cc1)c1cccc2ccccc12
InChIKey: FALAATAGZHQRGG-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.4, ALogP 5.97, HBA 1, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCCc1nc(CO)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WZQJWOMAIYILCO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.45, ALogP 3.83, HBA 5, HBD 3, PSA 112.65, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: VXPMRWMAUGDZCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.69, ALogP 5.67, HBA 8, HBD 2, PSA 120.03, QED 0.25
Compound (SMILES): CCOC(=O)CCCCOC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: XWKACUCILSFSRX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.48, ALogP 3.23, HBA 7, HBD 0, PSA 71.81, QED 0.36
Compound (SMILES): Cc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: ASZXFMFROJTYBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCCc1cc(C(=O)O)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OSXAYFCCPXTWAF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.44, ALogP 4.04, HBA 4, HBD 3, PSA 99.76, QED 0.54
Compound (SMILES): Cc1ccc2ccccc2c1C(CC1CCCCC1)P(=O)(O)O
InChIKey: KULGIRHRQYXLAN-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.38, ALogP 5.34, HBA 1, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)c1ccccc1
InChIKey: JVQDGCHIZJMTFB-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.25, ALogP 3.15, HBA 1, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: PXYHVIRZNYCJCU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.35, ALogP 2.14, HBA 7, HBD 2, PSA 142.21, QED 0.42
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)cc1)c1cccc2ccccc12
InChIKey: MFRGSBVJDFOSTN-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.75, ALogP 4.95, HBA 1, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: BJBVSAWBRDMDTQ-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 573.66, ALogP 0.7, HBA 7, HBD 6, PSA 214.94, QED 0.11
Compound (SMILES): CCCc1nc(CO)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AWFAYNQXWUOZAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.43, ALogP 3.44, HBA 5, HBD 3, PSA 112.65, QED 0.54
Compound (SMILES): CCc1nc(CO)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DPYIHPFQKVJHHG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.4, ALogP 3.05, HBA 5, HBD 3, PSA 112.65, QED 0.58
Compound (SMILES): CCC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: LQACPCZDXSYESU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCCc1cc(COC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XIQQEIKHVYEKEN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.47, ALogP 4.7, HBA 4, HBD 2, PSA 88.76, QED 0.54
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against acetylcholinesterase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: IRPHKCJBSAUIII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: VQTIDCIBXATCPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: AZJGEHAZLNOBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 0, PSA 55.13, QED 0.54
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: HSLUKGWVBNRWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.42, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIKey: JAGSWKLZBKKKJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.41, ALogP 1.86, HBA 7, HBD 3, PSA 133.58, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OLYVUTGQXNIQQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIKey: ZQAIYVKPDMZOOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 305.34, ALogP 3.2, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(S)o2)c1Cl
InChIKey: KIECGCXXVDIPRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.25, ALogP 5.38, HBA 5, HBD 2, PSA 50.95, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PSPKANWULWVLMF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.46, ALogP 4.48, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(C)cc4s3)=C(O)N12
InChIKey: HVALWJLMAHHCTN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 536.64, ALogP 3.26, HBA 10, HBD 2, PSA 146.1, QED 0.5
Compound (SMILES): N[C@@H](C/C(=C\CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: OQHKCNWWRJOZCR-WPNIOXTASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.41, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CCCC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: SNPRXXDJCSRVQY-TVSKSKRASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: ICIZSYQKIZGOJH-SHHOIMCASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.01, ALogP 4.97, HBA 8, HBD 1, PSA 95.17, QED 0.3
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIKey: KCPOMQGFJBTQPI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.51, ALogP 4.54, HBA 3, HBD 2, PSA 86.29, QED 0.48
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: DHLKXUDAGRMGLV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.53, ALogP 2.39, HBA 8, HBD 4, PSA 138.24, QED 0.36
Compound (SMILES): CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: XGBKKOOTEJXBQX-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.55, ALogP 2.64, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): Cc1cccc(Nc2ccccc2-c2nnc(S)o2)c1C
InChIKey: XWLIMSFWPMRBPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.38, ALogP 4.39, HBA 5, HBD 2, PSA 50.95, QED 0.7
Compound (SMILES): CC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: BOUCSCXAHDVKAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): Nc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1
InChIKey: YDSTXHKQKOVXIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.34, ALogP 4.55, HBA 5, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(N)s2)c1Cl
InChIKey: MNFDPAPPAHNLHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.26, ALogP 5.15, HBA 5, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1
InChIKey: LCMRPHMVLYACMM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.35, ALogP 1.72, HBA 7, HBD 2, PSA 91.52, QED 0.84
Compound (SMILES): N[C@@H](C/C(=C\C=C\c1ccccc1)C(=O)O)C(=O)O
InChIKey: RAHPRYZMXIZBIG-KYQMPOIDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.28, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: RYILTXKXDOUWET-ZYZRXSCRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.55, ALogP 2.34, HBA 6, HBD 3, PSA 124.52, QED 0.52
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(F)cc3)c21
InChIKey: APOMRWXYQSHYMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CN(C)CCNc1c2c(nc3ccccc13)CCCC2O
InChIKey: XMAVZCCINJYMNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.39, ALogP 2.58, HBA 4, HBD 2, PSA 48.39, QED 0.91
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): C[C@H]1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M1, using [3H]- pirenzepine, a radioligand displacement assay in rat hippocampal membranes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIKey: SXXANLLRNHHDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.9, QED 0.55
Compound (SMILES): Oc1cc(Nc2cc(Cl)cc(Cl)c2)nc(O)n1
InChIKey: IRWJPIBTQVBJSA-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.09, ALogP 2.94, HBA 5, HBD 3, PSA 78.27, QED 0.78
Compound (SMILES): CO[C@](C)(C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)c1ccccc1
InChIKey: AQINWKNBOMUQAG-KMALPESCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 783.92, ALogP 1.64, HBA 9, HBD 8, PSA 249.56, QED 0.08
Compound (SMILES): CO[C@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)c1ccccc1
InChIKey: BKXPEAFVHTWYCL-VKSGYNBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 769.89, ALogP 1.46, HBA 9, HBD 8, PSA 249.56, QED 0.08
Compound (SMILES): CCCCOc1ccc(C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(C)C)cc1
InChIKey: MKDDIVGPKNUOMN-CEEAZAGVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 797.95, ALogP 2.57, HBA 9, HBD 8, PSA 249.56, QED 0.07
Compound (SMILES): CC(C)Cc1ccc(C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(C)C)cc1
InChIKey: CUWSQTHCRIQKLF-CEEAZAGVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 781.95, ALogP 2.59, HBA 8, HBD 8, PSA 240.33, QED 0.08
Compound (SMILES): COC(=N)NS(=O)(=O)C(F)(F)F
InChIKey: OFXIKYHLVVHSCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 206.15, ALogP 0.01, HBA 4, HBD 2, PSA 79.25, QED 0.47
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): C[C@@H]1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M1, using [3H]- pirenzepine, a radioligand displacement assay in rat hippocampal membranes
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: CEKFFHDFECAAGS-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.65, ALogP -0.92, HBA 8, HBD 6, PSA 235.25, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: JLKKTPWZXUNIPY-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 634.7, ALogP -1.07, HBA 9, HBD 8, PSA 272.72, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: UBQNNQTULRYVNN-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 620.67, ALogP -1.46, HBA 9, HBD 8, PSA 272.72, QED 0.07
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccccc2-c2n[nH]c(=S)o2)c1
InChIKey: NCMVCBNXHADKGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.33, ALogP 5.16, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): N[C@@H](C/C(=C\CCc1ccccc1)C(=O)O)C(=O)O
InChIKey: UVRPMBQEIDPPCK-OBIHZWKSSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 263.29, ALogP 1.43, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCC1CCCc2ccccc21
InChIKey: XZHVVPSJMFRQCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.57, ALogP 6, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): CC(C)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPBUUVHZKJNOQZ-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 187.19, ALogP 0.21, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): N[C@@H](C/C(=C/CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: OQHKCNWWRJOZCR-GTVARFKMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.41, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): Nc1c2c(nc3cc(C(F)(F)F)ccc13)CCCC2O
InChIKey: ZHFXMERFRYSFFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 282.26, ALogP 3.21, HBA 3, HBD 2, PSA 59.14, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: OSQTYEDYJVVPSO-XVZISOOWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1204.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: ADPVHKPBVUVHRH-UXJOBGAXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1243.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)C(C)C
InChIKey: OOYBSOIYOZWCGE-NGMFLYRASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 689.92, ALogP 2.18, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): COC(=N)NS(=O)(=O)Cc1ccccc1
InChIKey: XLPUSZKAOONQJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 228.27, ALogP 0.69, HBA 4, HBD 2, PSA 79.25, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: HIONRJFCDLKILS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): N[C@@H](C/C(=C\c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: JMWLDCJVZLNFIP-YVFTVSHDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 269.68, ALogP 1.61, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): COc1ccc(COC[C@H](Cn2ccnc2)OCCCCC(C)(C)C(=O)O)cc1
InChIKey: MBHDBIPQUMJLEI-FQEVSTJZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.51, ALogP 3.77, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)o1
InChIKey: BBIMKXPVTBCZCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.27, ALogP 4.08, HBA 5, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): NCc1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: PBQWNELGENBWKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 248.35, ALogP 1.07, HBA 5, HBD 2, PSA 86.18, QED 0.83
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nnc(C(Cl)(Cl)Cl)n2-c2ccccc21
InChIKey: CTKHLMVKNVJQNV-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.81, ALogP 6.85, HBA 4, HBD 1, PSA 58.86, QED 0.26