lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human CRF2alpha receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human CRF2alpha receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1
InChIKey: WAEQTAKZLFYNLE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.57, ALogP 5.15, HBA 8, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2sccc12
InChIKey: WBFFVLPWAJTXLI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 505.51, ALogP 6.06, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1
InChIKey: UOYMVBOSULBDAI-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1
InChIKey: LPTUTTULCBOUPL-PTNGSMBKSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl
InChIKey: OVZOHAXVUVNPQF-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1
InChIKey: RPILZQUCBKIPAZ-AQTBWJFISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.36, ALogP 4.05, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human CRF2alpha receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-LURJTMIESA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-ZCFIWIBFSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1
InChIKey: DVUPMKJBTAEKFB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human recombinant adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.32, ALogP 1.71, HBA 7, HBD 3, PSA 140.29, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: PRDUTBIGRDZMPE-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.54, ALogP 6.54, HBA 6, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QMAGLDMHKDLLOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.58, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NXMDZTVQMITUKX-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 527.64, ALogP 7.19, HBA 6, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QATKKZLWBQDTPI-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.66, ALogP 7.03, HBA 6, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1c(O[C@@H](C)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: VLFJECXUHXIQBJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.42, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12)C(=O)O
InChIKey: NZVGUNNFYQRWCJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.51, ALogP 6.48, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12
InChIKey: MMTVCYJDBFLUQP-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 575.58, ALogP 7.67, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-RNSKTZJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human Androgen receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: SLAWODYHZHIDLN-NBEIKUQISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.44, ALogP 4.05, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: CLQWOCHQHSSRFZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: VPJCAJLVMQCQIC-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KSSFIOAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KBXCAEBGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-JYFHCDHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-OZXSUGGESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WSDDLOFMSFDUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.55, ALogP 1.93, HBA 7, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: XWIOCCJHKJBFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.99, ALogP 2.82, HBA 5, HBD 3, PSA 139.19, QED 0.48
Compound (SMILES): NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KMQXREKGCPOVGN-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: PQASUWRZUBDZDW-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: VEQOEEQRVZZGQZ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): Cc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1
InChIKey: AOIBZBXINYLQJL-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): Cc1nccnc1C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: ZPLAZPCCTLCOKT-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 378.4, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.83
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1
InChIKey: DOHKHSZNXWSFJH-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 403.41, ALogP 2.57, HBA 5, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cc1cc2ncc(C(=O)N3CCC([C@H](N)Cc4cc(F)c(F)cc4F)CC3)c(C)n2n1
InChIKey: YIVYLALCDHULFS-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 431.46, ALogP 3.19, HBA 5, HBD 1, PSA 76.52, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-FQKPHLNHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-WRQOLXDDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2n1
InChIKey: FPAYIMLIUXRMMC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: HRKVSQNBSGFSQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-OVYGPGRDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.54, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC
InChIKey: QNSVIKWLSFHHDS-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O
InChIKey: UWQUWWRSQDPSOK-RDJZCZTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.43, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: FCWIXGWALZNKAB-PNIWUYDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 384.48, ALogP 1.1, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIKey: UOLUFPJCRSHVKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse peritoneal macrophages
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.47, ALogP 2.95, HBA 4, HBD 1, PSA 91.75, QED 0.81
Compound (SMILES): CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(CO)cc2)C1=O
InChIKey: HOQRPUGACQIBBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse peritoneal macrophages
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.49, ALogP 2.75, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)c(Cl)c1
InChIKey: NOLQETBWRAYXMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 243.69, ALogP 4.31, HBA 2, HBD 0, PSA 33.02, QED 0.79
Compound (SMILES): O=c1oc2ccccc2cc1Cc1ccccc1
InChIKey: JYRBNAFFPVAQRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.38, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1Cc1ccccc1
InChIKey: OOALWLFUSOVWMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 4.54, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): Cc1cc2c(ccc3ccccc32)oc1=O
InChIKey: QKOZRPGRBXTAJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.23, ALogP 3.25, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.[I-]
InChIKey: ASEVPQXQYZYISK-AWWHIPSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.48, ALogP 1.4, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cl.NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: LRMKVAABEFFIDK-GPCMIKKWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): OCCOCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: QFBGUCZGHVJUGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.44, ALogP 2.02, HBA 7, HBD 3, PSA 92.19, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1OC1CCCC1
InChIKey: CMDAQLXZGWQKFG-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 505.96, ALogP 6.44, HBA 7, HBD 2, PSA 107.49, QED 0.3
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1
InChIKey: YPCLWBRDGHYSAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.33, ALogP 5.16, HBA 5, HBD 1, PSA 77.57, QED 0.19
Compound (SMILES): S=C([S-])[S-].[Na+].[Na+]
InChIKey: USAIOOFEIMNEDN-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 110.23, ALogP 1.13, HBA 1, HBD 2, PSA 0, QED 0.35
Compound (SMILES): COc1cccc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: XJSXZFXFKVCTQS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2oc(=O)c(Cc3ccccc3)cc2c1
InChIKey: JKXJVLQFGQBEQF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2oc(=O)c(C)cc2c1
InChIKey: DCILGSCUIBKXBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): O=c1oc2ccc(I)cc2cc1Cc1ccccc1
InChIKey: QDODXLKHZZZCBV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.17, ALogP 3.99, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): Cc1cc2cc(I)ccc2oc1=O
InChIKey: BFLNDZDGFIJKQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.07, ALogP 2.71, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): Cc1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: SITHDQSYVFDQJJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.51, ALogP 3.52, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): COc1ccc2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: QPWFLKNRFVJYCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIKey: NWIALXFYKPFWTR-VYOKXSSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: RQAMRLUMGMUCFS-FQRXUBFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.47, ALogP 1.06, HBA 4, HBD 2, PSA 89.62, QED 0.76
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: VYZRRRRJXDLIFG-KNLJMPJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1cc2ccccc2oc1=O
InChIKey: DYFRHCOMCPYXPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): COc1ccc2cc(C)c(=O)oc2c1
InChIKey: LMFMSNMYCXCPRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): COc1cccc2cc(Cc3ccccc3)c(=O)oc12
InChIKey: BLDPWZKMVHRYSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc2cc(C)c(=O)oc12
InChIKey: QGOAKPLHVMJIHK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: AOPKGUPAQXHRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIKey: XMMYBZHHAZNWDZ-TYCQWZJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 356.47, ALogP 2.07, HBA 4, HBD 3, PSA 86.79, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BCCCNPNAGFNEMJ-VAKZPMALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.45, ALogP 1.74, HBA 4, HBD 2, PSA 75.79, QED 0.87
Compound (SMILES): Oc1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XBPQMXFKKJADMC-WOUAJJJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 327.42, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIKey: KIBALXBELNWKRK-IYOUNJFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 314.38, ALogP 1.36, HBA 4, HBD 2, PSA 83.63, QED 0.82
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: BSIMUCFMGOYWKP-GWLLULGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.37, ALogP 1.02, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): CCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: RZFPSYUVZCCIFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 315.44, ALogP 3.66, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: CZPMNOSNQHHGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human recombinant 5HT1A receptor
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.5, ALogP 4.44, HBA 5, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: XUNAVIWFCXQWCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: OJCPTZMTRMJDRI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): c1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): c1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: KZMOSMDAUNHNBH-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 252.32, ALogP 2.59, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): Fc1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: LMGLVWVNPWWAAK-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.3, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(C1CCNCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QBEXADKSFJNYHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.44, ALogP 2.6, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCN(C1CCNCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BGQYUSCFJWWBHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.5, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: SYDFANRJNFCVKV-GDKKVTFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 443.55, ALogP 2.78, HBA 4, HBD 4, PSA 102.58, QED 0.5
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GXKIGKDMKQQKJN-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.53, ALogP 2.97, HBA 4, HBD 3, PSA 91.58, QED 0.58
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: XQWKNLJIWOTOKT-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at rat CXCR3
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.51, ALogP 4.7, HBA 5, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): COc1ccc(Br)c2oc(=O)c(Cc3ccccc3)cc12
InChIKey: OPRKTEJKHGVKBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.19, ALogP 4.15, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3)c(=O)oc12
InChIKey: PFSLDHWSUPFZPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 4.82, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): Cc1cc2c(C(C)C)ccc(C)c2oc1=O
InChIKey: FWQVSIMNEDPTRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 3.53, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCN([C@@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PEOZAOHZZSCNEV-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.42, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCN([C@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: HLQQIEZMTRFYMO-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.47, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CN(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: MLXZSGRSLJXYNT-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 240.35, ALogP 2.63, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: OZOVADGYFYTOAE-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 282.43, ALogP 3.66, HBA 2, HBD 1, PSA 15.27, QED 0.9