lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 350.03 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Activity at rat mGluR8 receptor measured as intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against renin was determined
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: ATP-binding cassette sub-family C member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15440
Assay: TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (PMEA: 1 uM) in MRP5-expressing HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Ability to displace [3H]SCH-23390 from Dopamine receptor D1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R W279A mutant expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: OWTZPWVJINYGAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
InChIKey: WUXVVCVUHCWYDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: BWFWKLRLHQZLAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 817.86, ALogP -1.13, HBA 18, HBD 5, PSA 320.32, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: ABKUNMXQTDTBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: NIYUBSMBQZFXKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: GMDCWQKESXVLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
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 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PRQJTMVANYBIPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 464.45, ALogP 6.86, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: KPZSOSRRNOIKIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: RLBWTAMPOFOGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: KTKGBEYRKDMODK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor measured as intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor expressed in CV-1 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]YM-0915 from Dopamine receptor D2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R K192L mutant expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
InChIKey: WUXVVCVUHCWYDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: KPZSOSRRNOIKIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Ability to displace [3H]AVP from vasopressin V1 receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9900.1 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CBR1 S383A mutant expressed in CHO cells
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78