lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: AGSXHHFUSDGSSO-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.46, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-DUHSPSEUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-CMZCTZCXSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-DUHSPSEUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: JHCUZGSREIUIPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: DOOVVKGISQQLQL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 609.64, ALogP 4.63, HBA 6, HBD 3, PSA 105.76, QED 0.2
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: RWSNBZPLWHLFHV-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.65, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: DRRWMFNQXRLTHS-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 619.68, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human opioid delta receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human opioid delta receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1Cc2cccc(c2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1
InChIKey: MEJRAHCJERXHEQ-FHWLQOOXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.53, ALogP -0.11, HBA 7, HBD 5, PSA 162.93, QED 0.15
Compound (SMILES): O=C(O)CN1CCN(CCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: LPTQLPVGJXPHOP-WUCGYPQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 786.93, ALogP 1.52, HBA 12, HBD 5, PSA 182.72, QED 0.19
Compound (SMILES): O=C(O)CN1CCN(CCCCCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: PIRQXHBJZXLQDF-WRMSQNFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 829.01, ALogP 2.69, HBA 12, HBD 5, PSA 182.72, QED 0.15
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.83, ALogP 0.93, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(N)(=O)=O)cc12
InChIKey: NRVVFOKWKSWIIV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.3, ALogP -0.21, HBA 4, HBD 3, PSA 137.45, QED 0.51
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIKey: NNEJXIJKGKRBBF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.4, ALogP 1.94, HBA 4, HBD 3, PSA 123.46, QED 0.49
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12
InChIKey: FXVHAOFNNRNCRJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.74, ALogP 0.44, HBA 4, HBD 3, PSA 137.45, QED 0.55
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3CCCC3)cc12
InChIKey: QABOEPAYXSLSDJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.86, ALogP 2.01, HBA 4, HBD 3, PSA 123.46, QED 0.56
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCC3)cc12
InChIKey: DEPFCMSTRPLWNG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.84, ALogP 1.08, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: LHTGLTHSUUMJCE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.84, ALogP 1.58, HBA 4, HBD 2, PSA 114.67, QED 0.64
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCC3)cc12
InChIKey: FKLXTEJVWZKEGC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.87, ALogP 1.47, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WINDOIBEGFZUKU-DVERMALCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1737.01
Compound (SMILES): CSc1ncccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MMMBXVPGDXDBMG-BCMFHJDGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human NPY1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1783.1
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: ABGIIXRNMHUKII-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 242.71, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc12
InChIKey: SRDUSZRNFSZLPK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc12
InChIKey: OGVTZTLGWGTMLF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCC(=O)O)cc12
InChIKey: NDLXLLJSLDEOHD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.78, ALogP 0.16, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCCC(=O)O)cc12
InChIKey: FABBVURNVFOHRS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.81, ALogP 0.55, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12
InChIKey: WGQAIRAOZLFUSH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.9, ALogP 1.86, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YSILPIWCDPHDRP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.81, ALogP 0.5, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12
InChIKey: ZHHDLYHTFLCWAS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 427.87, ALogP 0.71, HBA 6, HBD 4, PSA 169.99, QED 0.4
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12
InChIKey: BPIQTAJUHXPPEI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 433.88, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.4
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)cc12
InChIKey: ISCSYIIAJTXZIG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.9, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.37
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-GFCCVEGCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-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 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCC3)cc12
InChIKey: ZXCUCSAPANYTAE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 439.93, ALogP 2.06, HBA 5, HBD 3, PSA 151.97, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-LBPRGKRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12
InChIKey: SFSCYVUZGPRXIE-CYBMUJFWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.87, ALogP 1.42, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-GFCCVEGCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-LBPRGKRZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(C)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: LIPQMUVUZWSFOR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.99, ALogP 1.74, HBA 6, HBD 3, PSA 155.21, QED 0.38
Compound (SMILES): CC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: ORKRWULAVSUPRP-LBPRGKRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.89, ALogP 1.57, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIKey: ZLWOYEWRYSUZPY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 439.93, ALogP 1.95, HBA 6, HBD 3, PSA 149.76, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: UZCPXQNAFYGUOP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O]
InChIKey: QZOKPZADMFTRFL-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.48, ALogP 3.85, HBA 5, HBD 3, PSA 122.91, QED 0.62
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)N4CCOCC4)CCCC3)cc12
InChIKey: UGFABUVNULNZNU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.98, ALogP 1.24, HBA 6, HBD 3, PSA 153, QED 0.43
Compound (SMILES): CN1CCN(C(=O)C2(NS(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)CCCC2)CC1
InChIKey: KHAPOCZPLRRWRN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 494.02, ALogP 1.16, HBA 6, HBD 3, PSA 147.01, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: ATKADZVINWFQOE-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12
InChIKey: AOWXBWOMTITNDH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.77, ALogP 3.16, HBA 3, HBD 3, PSA 114.59, QED 0.5
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA by TRF assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SCXAUENZKSNKQP-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.24, ALogP 0.72, HBA 6, HBD 3, PSA 109.33, QED 0.71
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.85, ALogP 4.4, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: RCWHVQVJHLZELL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 267.21, ALogP 2.72, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-FVMQRRFMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HMHUEOPFYVPOJC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.5, ALogP -0.29, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: CCPRCGWULGRROO-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.53, ALogP -0.12, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: QMIJXNVCZSVRKE-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 0.63, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-MNEFBYGVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-SNRMKQJTSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CC(=O)c1cc2cc(-c3coc4cc(O)c(C(C)=O)cc34)oc2cc1O
InChIKey: XEPLVRZUMGHVMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc2oc(-c3coc4ccc(C(C)=O)c(O)c34)cc2c1O
InChIKey: OOMZWMYSDVPPNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3occc3cc12
InChIKey: RIFWZGCPXPFPAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1
InChIKey: WXBAKLJXQYICHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: XEKXTRJKFKYSSD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 390.44, ALogP -1.41, HBA 6, HBD 3, PSA 139.42, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Sacchrosomes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMBWWQUDQBOTPC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.47, ALogP -0.92, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: ICNQGPKTIHCJTK-UFYCRDLUSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.54, ALogP 0.1, HBA 6, HBD 3, PSA 139.42, QED 0.51
Compound (SMILES): C=CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMZNTAWXTITBIR-JYJNAYRXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.48, ALogP -0.76, HBA 6, HBD 3, PSA 139.42, QED 0.48
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: SCMIAOSETGLCNA-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.5, ALogP -0.47, HBA 5, HBD 4, PSA 150.28, QED 0.45
Compound (SMILES): CC(=O)c1c(O)ccc2cc(-c3coc4c(C(C)=O)c(O)ccc34)oc12
InChIKey: GRJLOMBLCIZOQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: GVVMEVSFLBMIMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Cherry picks 2. (Class of assay: confirmatory) [Related pubchem assays: 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RKDCMYAFNZHGPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 2.35, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro ATRA 4-Hydroxylase Activity Assay: All procedures were carried out under minimal light in order to prevent degradation of the retinoid samples.Microsomal preparation: one lobe of fresh pig liver was obtained at the time of slaughter from a food-processing company and immediately placed in ice cold 15 mM KH2PO4/250 mM sucrose (pH 7.4) and kept on ice during transportation. A 10 g sample of liver was minced and homogenized in 30 mls of homogenization buffer (15 mM KH2PO4/250 mM sucrose) using a Tekmar homoginizer by pulsing 3 times 20 second pulses. This procedure was repeated for a total of 8x10 g samples of pig liver. The remaining pig liver was cut into 10-g pieces and wrapped in aluminum foil and stored at -80 °C. The homogenates from the 8 samples were pooled and centrifuged at 13,000xg for 20 minutes at 4 °C. to remove crude debris and the supernatant was further centrifuged at 100,000xg for 70 minutes at 4 °C. The microsomal pellets were resuspended into 50 mls of 150 mM KH2PO4/1 mM DTT (pH 7.4).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: UOGBJRPKRSUJRU-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 395.93, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LVDWKYLLAAFQOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3ccccc32)CN1)N1CCSC1
InChIKey: LBYXBJFNOYPLBF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 501.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.43, ALogP 1.31, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN2[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: POUYADMPVHGEEI-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 710.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.46, ALogP 1.32, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(F)ccc32)CN1)N1CCSC1
InChIKey: OQIOHISFOWDJQG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 518.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.42, ALogP 1.45, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChIKey: DNEZZJCGSKXMTP-DHRITJCHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.62, ALogP 5.16, HBA 8, HBD 1, PSA 83.09, QED 0.22
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: BCBVPTZIDSXEEJ-DHDCSXOGSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 522.14, ALogP 5.18, HBA 4, HBD 2, PSA 99.85, QED 0.36
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)nc1
InChIKey: OFIKATYTXHUVBY-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.39, ALogP 0.63, HBA 6, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCSC1
InChIKey: GTTPYCGIEGLJPF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 6129 nM (pChEMBL 5.210000038146973)
Descriptors: MW 186.28, ALogP 0.27, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MZGJHBJKODTIQM-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.8, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RGFGJCQSMFQBDA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 748.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.43, ALogP 0.91, HBA 5, HBD 2, PSA 68.16, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 286.37, ALogP 3.25, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIKey: OQKGOEOSXXHWFQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of DYRK4 (unknown origin)
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 309.32, ALogP 3.58, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl
InChIKey: ATYBYNDJBFVIJY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 268.14, ALogP 3.58, HBA 1, HBD 1, PSA 32.86, QED 0.89
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 in presence of 50 uM ATP
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)COP(=O)(O)O)c1
InChIKey: MRUSUGVVWGNKFE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59