lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 = 358 nM (pChEMBL 6.449999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
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): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 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 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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
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: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 58 nM (pChEMBL 7.239999771118164)
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: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 8 nM (pChEMBL 8.100000381469727)
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]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
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): 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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST tagged ALK
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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 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 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: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
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-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor assessed as hydroxylation incubated for 15 mins in presence of L-ascorbate by LC-MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 56 nM (pChEMBL 7.25)
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: Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
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), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by 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): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 < 313 nM (pChEMBL 6.504000186920166)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: Ki = 48740 nM (pChEMBL 4.309999942779541)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 2860 nM (pChEMBL 5.539999961853027)
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: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A 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): 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 Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
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 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 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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by 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): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 < 1560 nM (pChEMBL 5.807000160217285)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of C-terminal FLAG-tagged human KDM4A expressed in Escherichia coli pre-incubated for 4 hrs before substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 3.27 nM (pChEMBL 8.479999542236328)
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: Displacement of CA200645 from NLuc human A3 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 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): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-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 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: 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 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
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: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 5753 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
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: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
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: Inhibition of human PHD2 catalytic domain (181-426) by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 4.67 nM (pChEMBL 8.329999923706055)
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 wild type A3R expressed in Flp-In-CHO cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 10 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
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): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-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 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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
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): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4345.44 nM (pChEMBL 5.360000133514404)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
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: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
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: Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 313K temperature
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 3.35 nM (pChEMBL 8.470000267028809)
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), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A 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): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 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): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 79150 nM (pChEMBL 4.099999904632568)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
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), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-MGS0008 from mGluR2 expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
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: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
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 = 6.52 nM (pChEMBL 8.1899995803833)
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), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
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: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: The compound was evaluated in vitro for the mammalian brain tubulin polymerization using standard assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 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): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46