lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli J96 wild type FimH lectin domain expressed in Escherichia coli C43 (DE3) by direct ITC analysis
Measurement: Kd = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: BQKOXZDYSHANJE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): COc1cc(/C=C(\Cn2ccnc2)c2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIKey: YQTVYGYCYRUXSY-RQZCQDPDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.39, ALogP 4.05, HBA 6, HBD 0, PSA 79.42, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: HRSONPCWONGSRB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.51, ALogP 3.78, HBA 8, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): COc1cc(/C=C(\Cn2ccnc2)c2ccc(N)cc2)cc(OC)c1
InChIKey: IZBHUQXSCSKNPL-RQZCQDPDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 335.41, ALogP 3.72, HBA 5, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2c1
InChIKey: LMQSVLCCQFOWTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1
InChIKey: XGDBPKHGUYPWPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIKey: BQFAZOJXNWYNKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 548.57, ALogP 3.98, HBA 5, HBD 3, PSA 97.12, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2
InChIKey: VNRLTVDUBHPNCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 563.58, ALogP 4.14, HBA 6, HBD 2, PSA 86.8, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncccn12
InChIKey: RVLFSNSFHXSXBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: LUGNORFTBOIQFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: CPODEIRRQNWWDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 546.6, ALogP 4.85, HBA 6, HBD 1, PSA 65.77, QED 0.36
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O
InChIKey: DTTVUKLWJFJOHO-FUCRAMRQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 5, PSA 153.75, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccccc2)CCN(Cc2cc3ccccc3s2)CC1
InChIKey: KNOQKEHHWJZPJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.46, ALogP 4.38, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: GIUAKXIZFNHIJO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: ORYXULFXUFMXOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2coc3ccccc23)CC1
InChIKey: QOAQDAXVNFVKNU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 54.17, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCCCC1)c1sccc12
InChIKey: BBRKGPGDRROGPR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462, ALogP 4.96, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: ZAHROOCSESCZMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.97, ALogP 4.57, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2sccc23)c1
InChIKey: SIKSJHSPUBLDIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.56, ALogP 4.14, HBA 8, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIKey: RGVLGMALJYCMFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.5, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Cl)cc1)c1sccc12
InChIKey: DIAAQWWFDMJHFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: GCWNAFLHJNJVCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.53, ALogP 3.81, HBA 8, HBD 0, PSA 80.46, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2sccc23)cc1
InChIKey: UOTSJLNZDRZMMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.53, ALogP 4.09, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: ZSRMOINLZARXLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 562.6, ALogP 3.82, HBA 7, HBD 2, PSA 86, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)cc1C
InChIKey: AXNBLVYOVUJVRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.58, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.5
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2csc3ccccc23)CC1
InChIKey: JIUOSOXBRNQFBW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.49, ALogP 4.38, HBA 4, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3coc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: FOWVNXKPUJRXEJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 0, PSA 39.93, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.O=C1N(CCF)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: XZYPSBZYPSZOMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.49, ALogP 4.04, HBA 4, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1C
InChIKey: NLBKYQMJYJNXLY-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.61, ALogP 4.92, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1
InChIKey: NGDKXOZRHFVDGL-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.52, ALogP 4.23, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2sccc23)cc1
InChIKey: VXOIIEGRKCFRHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.82, HBA 10, HBD 1, PSA 107.71, QED 0.41
Compound (SMILES): O=CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: UNKDZOMBELOPQZ-CQSZACIVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human HEMn-MP assessed as reduction of melanin level after 2 days by spectrophotometric analysis
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.32, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: SAUBDZFGZSKYKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.46, ALogP 2.99, HBA 8, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc2ccccc12
InChIKey: WVYOFBIKOJAJSC-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.36, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.29
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: UKJQAMRNOQJBNJ-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant His6x-tagged HER2 autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.36, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.29
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: ZLXQVPVJMFEOCS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.54, ALogP 4.17, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: NJFCJRDSPUZVQE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.57, ALogP 3.83, HBA 7, HBD 0, PSA 70.64, QED 0.39
Compound (SMILES): CNCCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ZDHYMLQLFLRUGV-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.5, ALogP 4.53, HBA 7, HBD 4, PSA 140.28, QED 0.28
Compound (SMILES): CN(C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LBPMMAIPWFPAEJ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 513.53, ALogP 4.87, HBA 7, HBD 3, PSA 131.49, QED 0.31
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c12
InChIKey: HYRBVOGJRAFDLT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: NPCJAOUAOGKSQN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c12
InChIKey: YCAAJJCVIFKZBL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c2c1
InChIKey: MIEJOQGHYSYEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)c2ccccc2)c2sccc23)cc1
InChIKey: MXWNYMNWSAHNDN-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.56, ALogP 4.65, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: FCGQQSPVNRYMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccc(Br)cc2)c2ccccc21
InChIKey: KHWXFDGUCDQAID-PTGVWUEVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 721.91, ALogP 5.77, HBA 7, HBD 2, PSA 126.4, QED 0.21
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccc(OC)cc2)c2ccccc21
InChIKey: LTEVKXRSBMANJL-JLEGMICCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 673.04, ALogP 5.01, HBA 8, HBD 2, PSA 135.63, QED 0.23
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(OC)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: OHEJOLVWZJMOFE-BPWUHNBSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 570.6, ALogP 3.34, HBA 8, HBD 2, PSA 135.63, QED 0.28
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: UAJOTLYJEAIKDS-SOJHQBKKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 590.64, ALogP 4.49, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: OILMYNCOJBGIHH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.31, ALogP 4.41, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1
InChIKey: NMALPWQTHXMOIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
InChIKey: WIGGVNIABVHHCS-QJAXDWLUSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11128
Assay: Uncompetitive inhibition of FucT-5 (unknown origin) using GDP-fucose as donor substrate
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC/C=C/C(=O)OC)C1=O
InChIKey: BQBDSIQQCULIEV-RCJYHZQCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 520.59, ALogP 2.61, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IPRYOVAALHXMID-AFAPPVNZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 546.62, ALogP 3.14, HBA 7, HBD 2, PSA 126.4, QED 0.37
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)N=C(c2ccccc2)c2ccccc21
InChIKey: YCXHYWRDMLPORG-ONMBADGRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 598.7, ALogP 3.78, HBA 7, HBD 2, PSA 126.4, QED 0.33
Compound (SMILES): COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: MWWJVCKMVKBUFV-CMSSCCRCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 699.13, ALogP 6.42, HBA 7, HBD 2, PSA 126.4, QED 0.18
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLRYZOGPSPNUJU-GGXQVSFTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 677.46, ALogP 5.66, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C[C@@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: RSYNYLIYCFUNTG-IBGZPJMESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.54, ALogP 5.06, HBA 7, HBD 4, PSA 140.28, QED 0.26
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: RSYNYLIYCFUNTG-LJQANCHMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 525.54, ALogP 5.06, HBA 7, HBD 4, PSA 140.28, QED 0.26
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: VCEFQCQJNOCBCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.95, ALogP 4.18, HBA 8, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIKey: HKNSYAPUOMHZDE-RCJATNNHSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q11203
Assay: Inhibition of ST3N (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.49, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHHNSSGZEIVGMS-QHCPKHFHSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.9, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CNCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ZRGNHLVJDQJHPA-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.48, ALogP 4.14, HBA 7, HBD 4, PSA 140.28, QED 0.31
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: HYCGCNWUUVRFCO-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of [125I]metastin from rat GPR54 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.5, ALogP 4.48, HBA 7, HBD 3, PSA 131.49, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: YRKJFINZSLAPHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.51, ALogP 3.69, HBA 5, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIBVZVMKYAKPQY-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: QANWINGSPSSLTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.51, ALogP 3.39, HBA 6, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1)C(F)(F)F
InChIKey: LPIMMTVSTRQEMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.5, ALogP 3.25, HBA 6, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F
InChIKey: ZHCZMQFTDTVWLU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.48, ALogP 4.4, HBA 5, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of human CBS Y223A mutant assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): COC(=O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
InChIKey: KJXHYBWPKVGFJG-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.39, ALogP 0.32, HBA 8, HBD 4, PSA 125.68, QED 0.54
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(N)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FVVZGHAJQOKULY-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 518.5, ALogP 5.11, HBA 8, HBD 2, PSA 116.54, QED 0.33
Compound (SMILES): COc1ccc(CCc2ccc(N)cc2)cc1OC
InChIKey: MEJNYOQOZUXCOG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 257.33, ALogP 3.07, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): O=C(O)C(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)c1ccccc1
InChIKey: VHUIDJVKELHGQO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.59, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.21
Compound (SMILES): CCCCC(Sc1nc(OCCCCc2ccccc2)cc(OCCCCc2ccccc2)n1)C(=O)O
InChIKey: WIHMGIAQEOABFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.71, ALogP 7.02, HBA 6, HBD 1, PSA 81.54, QED 0.11
Compound (SMILES): CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(=O)O
InChIKey: SJXBBPZLCKFUGZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)C(=O)O
InChIKey: JMSYHMKFDMLGNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.55, ALogP 5.37, HBA 6, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]ccc2-c2ccc(C(=O)O)s2)cc1
InChIKey: UPCRMUKTOSKWMG-UYRXBGFRSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.54, ALogP 5.59, HBA 5, HBD 5, PSA 132.55, QED 0.22
Compound (SMILES): CN(C)c1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: YNGSTYODGGYXSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 256.31, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(=O)O.[Cl-]
InChIKey: DTAHXYZYSFSODV-QUWQNPMZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTR2 by gamma counting
Measurement: EC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 817.07, ALogP 1.43, HBA 8, HBD 9, PSA 256.14, QED 0.04
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-]
InChIKey: FHYGFHQBXJYJHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 549.89, ALogP 5.23, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIKey: BRDBEERUXFPTMZ-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: LZGMTRHJVPZBFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competitive binding assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.48, ALogP 2.97, HBA 5, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): O.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: OFUMQWOJBVNKLR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIKey: NJNBOILPWXEYGR-GDNBJRDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: MAQBPYJYNOISMO-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 430.46, ALogP 4.77, HBA 3, HBD 5, PSA 123.32, QED 0.38
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccc(Cl)cc4)ccc32)c(C)c1C(=O)O
InChIKey: RWCSLXSUPQHKBX-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.88, ALogP 5.12, HBA 3, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1CC(=O)O
InChIKey: LDYBJNSNFYSDIW-ODLFYWEKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.46, ALogP 4.4, HBA 3, HBD 5, PSA 123.32, QED 0.39
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Partial agonist activity at mouse PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.58, ALogP 5.48, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: GFIBJCSJSOCGMM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.32, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2cc[nH]c2c1
InChIKey: VTUGOOXWWOIQNC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of human Gli1 expressed in mouse C3H10T1/2 cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.52, ALogP 5.95, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: NNAMXKXTCQOZGS-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 374.4, ALogP 4.16, HBA 3, HBD 4, PSA 95.25, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1
InChIKey: FUNGTOAZDDISQB-JAIQZWGSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.49, ALogP 4.4, HBA 4, HBD 5, PSA 132.55, QED 0.35
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.54, ALogP 7.11, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): O=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[K+]
InChIKey: DBEZAQWZIMHBRG-TYYBGVCCSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep seminal vesicles COX1 assessed as PGE2 production after 10 mins by ELISA
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JFIZDHNOWAMQCK-USYCUCTRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1806.1
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2
InChIKey: LNIBWMGLLPEMHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: IKHLOSVJEXMGIO-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 423.44, ALogP 6.01, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): COC[C@@]12CNC[C@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-BFHYXJOUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): COC[C@@]12CNC[C@@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-MGPQQGTHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93