lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CZLALGVBUDRCJM-FWEHEUNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 714.79, ALogP -1.91, HBA 8, HBD 11, PSA 308.95, QED 0.02
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWRUHFMBKCOVAZ-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 713.84, ALogP 0.05, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NAEZHDBXDQXCIQ-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 713.84, ALogP 0.2, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]-LTD4 to guinea pig lung membranes (different expt)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOPYHFQNBMKJEU-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 715.82, ALogP -0.96, HBA 8, HBD 9, PSA 277.59, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-RBUKOAKNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CSCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VDEUVZJQPRWULE-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 731.88, ALogP -0.24, HBA 8, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NPVNOTIZHSHLKZ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 818.36, ALogP 1.12, HBA 8, HBD 10, PSA 282.93, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SQKAQIVUMGJDFA-FIBZEHAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 952.09, ALogP 1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUPOJQYWSLXSAP-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 796.33, ALogP 1.5, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: JAXIKFIDJJLTAT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 575.71, ALogP 5.94, HBA 6, HBD 2, PSA 111.3, QED 0.19
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: BTYBILKFYYEYRM-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 638.77, ALogP 6.44, HBA 8, HBD 2, PSA 126.53, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJRYSELENYTFKR-BBACVFHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 775.92, ALogP 1.24, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VLXDEFRTAJLNNA-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 761.89, ALogP 0.85, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PJDCKQFLLOIVHJ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 747.86, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RQIFYTAAHPOYSP-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 729.84, ALogP -0.62, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
InChIKey: IJZKZDQFCCDLFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat cerebral cortex membranes using [3H](R)-PIA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha
Measurement: Kd = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist potency against cloned Metabotropic glutamate receptor 7 (mGluR-7).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to wild type human MIF extracted from Escherichia coli BL 21 (DE3) assessed as inhibition constant
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to human Retinoid X receptor RXR alpha
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to human Retinoid X receptor RXR alpha
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75421 nM (pChEMBL 4.123000144958496)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist potency against cloned Metabotropic glutamate receptor 7 (mGluR-7).
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist potency against cloned Metabotropic glutamate receptor 7 (mGluR-7).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to human Retinoid X receptor RXR alpha
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Displacement of [13C]-2OG from catalytic domain of PHD2 (181 to 426) (unknown origin) expressed in Escherichia coli
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR beta
Measurement: Kd = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]-ATRA binding to human Retinoic acid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma
Measurement: Kd = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGlu1b receptor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 24180 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]-9-cis-RA binding to human Retinoid X receptor RXR gamma
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]-9-cis-RA binding to human Retinoid X receptor RXR gamma
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]-9-cis-RA binding to human Retinoid X receptor RXR gamma
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effect on Metabotropic glutamate receptor 6
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity towards human Chymotrypsinogen
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells by [S35]GTPgammaS binding assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48