lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)c1C
InChIKey: ZGUZODALWPITEN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3OC)CC2)c1C
InChIKey: YDUDKJGTXYBWJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.68, ALogP 4.83, HBA 6, HBD 1, PSA 58.97, QED 0.38
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cc(F)ccc3F)CC2)c1C
InChIKey: GLNYEIITSMNOCW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 480.6, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.Cl
InChIKey: ASOVUEAYNUYTLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.62, ALogP 5.83, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deference
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluorescence imaging plate reader method
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: XJBQSGXAJXTXAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O
InChIKey: GWOFQUMBWYKHFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: SMWGCUOXWXYZPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c3ccccc23)cc1
InChIKey: YMXZIONZPMRKQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl G250E mutant
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)c1C
InChIKey: WYBQEAZJHLUAGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.67, ALogP 5.36, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: IEWFOUIWCVNBEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 486.7, ALogP 5.77, HBA 4, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: XEIRMWXVTBJAKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.49, ALogP 5.59, HBA 4, HBD 0, PSA 31.72, QED 0.42
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: PRTPKXGHEAWNMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 527.54, ALogP 6.46, HBA 4, HBD 0, PSA 31.72, QED 0.32
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of GST-fused human recombinant SET7 after 90 mins by SDS-PAGE based scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): CCC1(C)CC(=O)NC(=O)C1
InChIKey: ORRZGUBHBVWWOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 155.2, ALogP 0.84, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: QOSFZNMAGBGKDS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 443.93, ALogP 3.9, HBA 6, HBD 3, PSA 90.84, QED 0.53
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1
InChIKey: WZUZZJOQIBQWOW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 488.93, ALogP 3.81, HBA 8, HBD 3, PSA 133.98, QED 0.34
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C(NCCNCCCNCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: OOCHSWKGVKRYIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.28, ALogP -0.09, HBA 4, HBD 4, PSA 82.26, QED 0.33
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: JSWAKFCFHYGXHP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 471.43, ALogP 5.16, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n(C)c1-c1ccccc1.Cl
InChIKey: ZRSGNWBZNUVUML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.46, ALogP 5.17, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1-c1ccccc1.Cl
InChIKey: ODUVRQPVBYEEGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 513.51, ALogP 6.04, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: WNHZBINCGFACEQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.46, ALogP 5.55, HBA 3, HBD 2, PSA 51.37, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(-c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3O)n[nH]2)c(OC)c1
InChIKey: LIIRKJMRPQGWKE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.54, ALogP 3.26, HBA 8, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CC(=O)NCCNc1cccc2ccccc12
InChIKey: HZYHRPXUOHTHQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 228.29, ALogP 2.39, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: LWOMBHVRHLEMNU-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. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)[nH]c3C)CC2)c1C.Cl
InChIKey: XMJXEWWTSPGULA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.04, ALogP 5.2, HBA 3, HBD 2, PSA 51.37, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl
InChIKey: BDSUDJVPVKTNFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.07, ALogP 5.21, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: LFGATCGYVQHAHD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.48, ALogP 3.39, HBA 6, HBD 3, PSA 90.84, QED 0.56
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-CSGPRAOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-VUBGUDATSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: GOKKWBKIGNJYKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.1, ALogP 5.7, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: LMNFUDPLNOKROB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 507.12, ALogP 6.09, HBA 4, HBD 1, PSA 40.51, QED 0.36
Compound (SMILES): Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: XKJNEXXERPZSTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 505.88, ALogP 5.89, HBA 3, HBD 2, PSA 51.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccc(Cl)cc2)n1C
InChIKey: CJPJTYFLNNQHDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 519.9, ALogP 5.9, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KELDZFKBKQRPFY-POCWUERESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.53, ALogP 3.7, HBA 5, HBD 2, PSA 62.16, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: OSQRZXJNNIYCQD-FVTWXQEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.57, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
InChIKey: LYPZADYPKMLUQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: FLTNOXKYIPZZCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(Cl)cn3)cc2C1
InChIKey: IYPRGGZMVDCNQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.87, ALogP 3.2, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: HXWJMEWLVNOYQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.93, ALogP 6.39, HBA 4, HBD 1, PSA 40.51, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: BVMQHMCUCAPEAK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 547.96, ALogP 6.78, HBA 4, HBD 1, PSA 40.51, QED 0.3
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: NDQQQISPNMHNTA-UPRFESCSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.57, ALogP 4.36, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: NDQQQISPNMHNTA-AMZHPRKASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.57, ALogP 4.36, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(CNC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: MZBYKKJKLXYZDG-YCIMXXCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.59, ALogP 4.87, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2cccnc2)n1C
InChIKey: IFDGOHXTIYJDMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CCCn1c(-c2cccnc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ITUYJHFAFVQOOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccncc2)n1C
InChIKey: XOMXTKDEJJEEOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-FAHPWJOKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-OJPMKQMKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): CCCn1c(-c2ccncc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: NWVMDLGDYVSADK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: QOTNRKMRALTDAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.61, ALogP 3.8, HBA 4, HBD 1, PSA 40.51, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: JIMTYJXUIMFECK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.63, ALogP 4.19, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C.Cl
InChIKey: PTHKODBAQNKPNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.44, ALogP 4.49, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-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 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(C)c1
InChIKey: AJTVQZWUKUPHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.52, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Nc1nc(-n2cncn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VKUZVOQBVAZHER-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor
Measurement: Ki = 2806 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.28, ALogP 0.57, HBA 9, HBD 1, PSA 113.22, QED 0.59
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1
InChIKey: NJNSUAFGXKWRID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76420 nM (pChEMBL 4.117000102996826)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1
InChIKey: UUPIXVFXQKCVSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 261.35, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)NCc1occc1C(=O)O
InChIKey: OJHDQUZDECMSGV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.22, ALogP 1.81, HBA 4, HBD 2, PSA 92.68, QED 0.86
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Br)c(Br)o1
InChIKey: FQFFYVYBFUVPGG-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.2, ALogP 3.51, HBA 5, HBD 2, PSA 83.27, QED 0.55
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)c(F)c1
InChIKey: VQDSYSHRRXTEOA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.43, ALogP 3.09, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: INMSGESUKZJUQI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IXGWLWZIGFRGDR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.34, ALogP 4.12, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110 gamma (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: AUNMZFMPIXHYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: TYLTZPAGUBOPCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: SEPMEKJITYIWGF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.89, ALogP 3.46, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: XVQGXYKRBOLGFX-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.48, ALogP 2.41, HBA 5, HBD 2, PSA 79.36, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21
InChIKey: BJSNIBQSXKKSGB-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.55, ALogP 4.33, HBA 5, HBD 2, PSA 75.06, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: WHRKLVVTDBQKSK-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 504.54, ALogP 4.23, HBA 5, HBD 1, PSA 78.41, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GJBJSDBBRWPDBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.49, ALogP 2.12, HBA 9, HBD 2, PSA 124.74, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
InChIKey: UNSGOTITAWKECZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 522.64, ALogP 3.62, HBA 11, HBD 2, PSA 127.9, QED 0.36