lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA beta3 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 290.83, ALogP 3.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at HCA2 receptor (unknown origin) expressed in CHOK1 cells assessed as ERK1/2 phosphorylation by ELISA
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant CA IX
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N)cc1
InChIKey: BLFLLBZGZJTVJG-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 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)O
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-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 118.09, ALogP -0.06, HBA 2, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GBXSMTUPTTWBMN-XIRDDKMYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: JHBIMJKLBUMNAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: LMYSNFBROWBKMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.16, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.16, ALogP 2.63, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: UOLJKAPABHXFRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in RNA 5' end directed cleavage using HTS-3 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to FLAP (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full length C-terminal His6-tagged and N-terminal GST-tagged CDK7/cyclinH/MAT1 expressed in baculovirus Sf21 insect cells after 40 mins in presence of [gamma-32P]ATP by scintillation counting analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 12 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 18-29
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 3.9-6.7
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-Pirenzepine from human muscarinic M2 receptor expressed in CHO-K1 cells membrane at 10 uM incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to recombinant human adenosine A3 receptor
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in R221S
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1009.18
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutant type H248N by compound was evaluated
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XEOVWJYINDYNSM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N752
Assay: Binding affinity to CK1a1L (unknown origin)
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QHKYPYXTTXKZST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 369.43, ALogP 2.74, HBA 8, HBD 3, PSA 117.54, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey: MFDFERRIHVXMIY-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 236.31, ALogP 1.77, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XSCGXQMFQXDFCW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.43, ALogP 5.26, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N)cc1
InChIKey: BLFLLBZGZJTVJG-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 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)O
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-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 118.09, ALogP -0.06, HBA 2, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GBXSMTUPTTWBMN-XIRDDKMYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: JHBIMJKLBUMNAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: LMYSNFBROWBKMB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.16, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.16, ALogP 2.63, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: UOLJKAPABHXFRE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.931 nM (pChEMBL 9.029999732971191)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase associated catalytically active RNase H domain assessed as reduction in DNA 3' end directed cleavage using HTS-2 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 5 mins by cAMP-competition binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 76-95
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 247-317
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32