lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: NMQDQKCRKIKOII-RPWUZVMVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.63, ALogP 3.86, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: DOTYCWXTUKFRHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.41, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: PCOSLLZEMYSIRZ-XPSQVAKYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 576.91, ALogP 9.19, HBA 4, HBD 2, PSA 46.94, QED 0.21
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: IMWJSGSESWBQFI-LJEWAXOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.94, ALogP 9.58, HBA 4, HBD 2, PSA 46.94, QED 0.19
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: MNSIOYQSJGYMQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.42, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIKey: JLOXTZFYJNCPIS-FYWRMAATSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.35, ALogP 4.23, HBA 4, HBD 2, PSA 75.83, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21
InChIKey: GYQSWJNGTWVFOL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 289.67, ALogP 1.67, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): CN(c1cccnc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1
InChIKey: CUIQYXHABOOZFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.84, ALogP 5.2, HBA 6, HBD 1, PSA 77.73, QED 0.5
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-TYHYBEHESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCC(Br)C2
InChIKey: FIFWWQUQNGQSLH-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.22, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-YHYXMXQVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: ZZKZUUMHRSWLQQ-FZNHDDJXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 562.88, ALogP 8.8, HBA 4, HBD 2, PSA 46.94, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: XFXBGPOUAKCCMC-LQFQNGICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.86, ALogP 8.41, HBA 4, HBD 2, PSA 46.94, QED 0.25
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1
InChIKey: HFKAJYCGAFFKGL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.28, ALogP 1.72, HBA 6, HBD 1, PSA 93.65, QED 0.73
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: SSDNDHADKQNKGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.43, ALogP 3.01, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NAJBDLXZHBQZJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): Cc1cccc2c1C(N)=NC(C1CCC1)N2
InChIKey: IIVDXXYINPJHPU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.3, ALogP 2.25, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): Nc1cnc2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12
InChIKey: YRNNBJFQIZNYDH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.01, ALogP 3.24, HBA 7, HBD 1, PSA 101.01, QED 0.45
Compound (SMILES): CC(=O)Nc1cnc2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12
InChIKey: TXKFJAIDBYVPAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 540.05, ALogP 3.61, HBA 7, HBD 1, PSA 104.09, QED 0.4
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nccn23)CC1
InChIKey: MCADOPJNHIZYNE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.99, ALogP 3.65, HBA 6, HBD 0, PSA 74.99, QED 0.43
Compound (SMILES): COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
InChIKey: HLMBXBGDBBCYII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.46, ALogP 4.29, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
InChIKey: HVIKCINYHLGLMN-RUZDIDTESA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.53, ALogP 2.9, HBA 5, HBD 1, PSA 54.82, QED 0.57
Compound (SMILES): CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1
InChIKey: MENDIXKFTXYTHJ-HPBPSMLHSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human aryl hydrocarbon receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O[C@]1(C#Cc2cccc(OCc3ccccc3)c2)CN2CCC1CC2
InChIKey: HLSXDUNLWJVJDD-JOCHJYFZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.43, ALogP 3.07, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
InChIKey: NDEOTZXSBKCQLS-RMTZWNOUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 433.55, ALogP 1.68, HBA 6, HBD 2, PSA 69.06, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4ccccc4OC)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: DFDCYCBZUZPLTE-FTJBHMTQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 553.68, ALogP 3.87, HBA 7, HBD 2, PSA 118.06, QED 0.41
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4ccc(C)cc4)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: XLTWTLLOULZZJA-FTJBHMTQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 537.68, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4c(F)cccc4Cl)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: LBTAKABHVZECMY-RPBOFIJWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.09, ALogP 4.65, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: VZGOFBLWSLPNDR-VSJLXWSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.83, ALogP 8.02, HBA 4, HBD 2, PSA 46.94, QED 0.27
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: YBOHCXLIWATJCJ-KKLWWLSJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 520.8, ALogP 7.63, HBA 4, HBD 2, PSA 46.94, QED 0.3
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: MHPWKGIBRFKMRN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.44, ALogP 1.99, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIKey: YLFVOCWPJQUYGK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.68, ALogP 5.37, HBA 6, HBD 2, PSA 77.57, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: LHJFJDSBEAOBSD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.43, ALogP 3.15, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIKey: IQNAJKFHWYEYQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.31, ALogP 0.47, HBA 6, HBD 2, PSA 101.36, QED 0.73
Compound (SMILES): CCC1=CC(=N)NCC1
InChIKey: PZWTXXAVOPPTGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 124.19, ALogP 1.29, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: BVZHNRXZWXPJEX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.43, ALogP 2.27, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1
InChIKey: CWSKYDZRSSRXQA-DTWKUNHWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VZRURNYATGBLIL-RFZPGFLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.16, ALogP -1.08, HBA 13, HBD 6, PSA 267.87, QED 0.24
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc(CO)n23)CC1
InChIKey: VMFCHRLHECFNFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.02, ALogP 3.15, HBA 7, HBD 1, PSA 95.22, QED 0.43
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc([N+](=O)[O-])n23)CC1
InChIKey: IQPDNNPAWCSXOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.99, ALogP 3.56, HBA 8, HBD 0, PSA 118.13, QED 0.28
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccn3ccnc3c2)CC1
InChIKey: DNOZZHSLAHMXSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.99, ALogP 3.65, HBA 6, HBD 0, PSA 74.99, QED 0.43
Compound (SMILES): CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2cccc3nccn23)CC1
InChIKey: NYVNKBGCLGMZEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.05, ALogP 4.43, HBA 6, HBD 0, PSA 74.99, QED 0.38
Compound (SMILES): CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-HEIZBSEKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VUIXUTVIIOVVHV-BGBJRWHRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.35, ALogP 1.9, HBA 6, HBD 4, PSA 128.09, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C2=CN3CCC2CC3)cc1
InChIKey: NNXWGBRKIMLHHS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.33, ALogP 2.93, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C1=C(Cc2ccc(-c3ccccc3)cc2)C2CCN1CC2
InChIKey: UNYOMMWMIQTZMD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.4, ALogP 4.51, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C(#Cc1ccc(OCc2ccccc2)cc1)C1=CN2CCC1CC2
InChIKey: RNAFPFQMSSGFMW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.42, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4ccc(OC)cc4)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: UHIBVGRPNDKXHM-FTJBHMTQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 553.68, ALogP 3.87, HBA 7, HBD 2, PSA 118.06, QED 0.41
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(CCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: XNVOHDDYQCZZQX-KWRHIPAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.78, ALogP 7.24, HBA 4, HBD 2, PSA 46.94, QED 0.33
Compound (SMILES): c1ccc(-c2cc(-c3cc[nH]n3)on2)cc1
InChIKey: SRSSTOPJERVMRZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 211.22, ALogP 2.73, HBA 3, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JZILCKWTKVDTLU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.44, ALogP 2.14, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: QRRZAKFYWBRJNH-ROJLCIKYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 492.75, ALogP 6.85, HBA 4, HBD 2, PSA 46.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: BWVLVKYENDCAHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.41, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: XRNVNQOSVLRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.4, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): Oc1cncc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: RTRRNSMMHNFJIV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-MHWRWJLKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)c(OC)c1)O2
InChIKey: ITDOFWOJEDZPCF-OTBILJLCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.39, ALogP 4.68, HBA 4, HBD 1, PSA 47.92, QED 0.89
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig brain membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1
InChIKey: VJKLIZVDVSRNBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig brain membrane
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 341.46, ALogP 3.64, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): COC1OC2(CCNCC2)c2cnn(-c3ccccc3)c21
InChIKey: WAVSYGMGLMNALY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig brain membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.35, ALogP 2.13, HBA 5, HBD 1, PSA 48.31, QED 0.92
Compound (SMILES): COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-RAXLEYEMSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1-c1ccn[nH]1
InChIKey: MZRAYBSAMAGCRX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F
InChIKey: LKZZDHKJFDTYCH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.37, ALogP 4.41, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: RMHAJXOOJPBLSR-LOYHVIPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 464.69, ALogP 6.07, HBA 4, HBD 2, PSA 46.94, QED 0.52
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: SKYWWOFBHWQWFU-FIRIVFDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.72, ALogP 6.46, HBA 4, HBD 2, PSA 46.94, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: GMIZVHIQWGRKGU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.41, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: NQHWKHKLUZDJPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.38, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of Cdk9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.36, ALogP 4.5, HBA 6, HBD 2, PSA 93.03, QED 0.41
Compound (SMILES): Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: VOEUYEUXKLNMON-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.14, ALogP -0.94, HBA 11, HBD 5, PSA 233.14, QED 0.29
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2
InChIKey: DMMQXURQRMNSBM-YZAYTREXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 324.38, ALogP 4.69, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): c1ccc(-n2ncc3c2CCC3CCN2CCCCC2)cc1
InChIKey: LGGJZKVEIAHGME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 295.43, ALogP 3.78, HBA 3, HBD 0, PSA 21.06, QED 0.86
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of DGK alpha (unknown origin)
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(-c3cccnc3)cc2)c1CO
InChIKey: HYYQYYSTJASFGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.44, ALogP 5.53, HBA 6, HBD 2, PSA 83.28, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccn[nH]2)cn1
InChIKey: FOYWCEUVVIHJKD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(O)c(-c2ccccc2)nn1
InChIKey: GSAMTLKOPFKPGN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.25, ALogP 2.03, HBA 5, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CBr)c2ccccc12
InChIKey: NHSCJKKYQSHRIB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 279.13, ALogP 3.43, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): Cc1cc(C)c(-c2cc[nH]n2)[nH]1
InChIKey: NAZLFNYLOYJQEP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 161.21, ALogP 2.02, HBA 1, HBD 2, PSA 44.47, QED 0.66
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NHFVPOFRVAXYBX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.37, ALogP 1.49, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JRNVLEAISASUBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.38, ALogP 1.35, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R autophosphorylation in human MCF7 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.8, ALogP 4.85, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIKey: NSHPHXHGRHSMIK-JRIKCGFMSA-N
Target: Actin, alpha skeletal muscle (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P68135
Assay: Inhibition of rabbit skeletal muscle alpha-actin polymerization measured after 24 hrs in presence of ATP and fluorescent pyrene-labelled actin by fluorescence based assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.52, ALogP 3.3, HBA 6, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: JCYPECIVGRXBMO-FOCLMDBBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 4.17, HBA 3, HBD 0, PSA 27.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC
InChIKey: UQCKZDZYCHDCIU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.34, ALogP 3.14, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CS(=O)(=O)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIKey: RAVRTQMDHKJJIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 494.39, ALogP 6.13, HBA 3, HBD 0, PSA 37.38, QED 0.43
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: XBZLGTFOMXCHPP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 326.38, ALogP 4.26, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIKey: CVWDHPQRKZZNAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 260.26, ALogP -0.17, HBA 6, HBD 2, PSA 101.36, QED 0.67
Compound (SMILES): O=C(O)c1cnn(-c2ccccc2)c1
InChIKey: ZROILLPDIUNLSE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 890000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 188.19, ALogP 1.57, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1.[Na+].[Na+]
InChIKey: HSXUHWZMNJHFRV-QIKYXUGXSA-L
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 408.41, ALogP 3.45, HBA 7, HBD 3, PSA 153.69, QED 0.44
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 695.06
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.4, ALogP 5.22, HBA 5, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]BMS-725519 from human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccc(O)cc2)cc1Cl
InChIKey: PUGODQSDWWHYKC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 219.67, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: FQDQJXSIUCYJDC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1
Measurement: IC50 = 2257 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-BBBLOLIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-UTLUCORTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-IVZWLZJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CC(O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: NUOAXTPQTSJDTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.07, ALogP 3.58, HBA 7, HBD 1, PSA 95.22, QED 0.38
Compound (SMILES): C[C@H]1OC[C@@H]([C@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-AEJSXWLSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-LPEHRKFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=[N+]([O-])C1(Br)COC(c2ccccc2)OC1
InChIKey: MTAMEGDGUHKHET-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kvbeta-1-mediated inactivation of Kv1.1 channel expressed in xenopus oocytes by voltage clamp assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.1, ALogP 2.1, HBA 4, HBD 0, PSA 61.6, QED 0.36
Compound (SMILES): CC(C)(O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: XXDXNARPSRYRHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.1, ALogP 3.97, HBA 7, HBD 1, PSA 95.22, QED 0.37
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BKIACVAZUKISOR-MKMNVTDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 4.58, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ccc1O
InChIKey: VMHNICOQVWTSER-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 218.68, ALogP 4.02, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: HDWMDKHMNFXXDV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.35, ALogP 1.01, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(O)cc2)cc1
InChIKey: CORJIEYQXMZUIW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 200.24, ALogP 3.07, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): N#Cc1ccccc1-c1ccc(O)cc1
InChIKey: HBPAPDGVCPVONJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 195.22, ALogP 2.93, HBA 2, HBD 1, PSA 44.02, QED 0.76
Compound (SMILES): O[C@@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-KCHLEUMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): C[C@H]1OC[C@@H]([C@@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-GUBZILKMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CNC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: FNZASHSMTSVPGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.07, ALogP 2.94, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): NC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: YUOCGAKLLPWDIP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.05, ALogP 2.68, HBA 7, HBD 1, PSA 118.08, QED 0.39
Compound (SMILES): CC1(C)OCC(Br)([N+](=O)[O-])CO1
InChIKey: JPAOVDVRWCPYCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kvbeta-1-mediated inactivation of Kv1.1 channel expressed in xenopus oocytes by voltage clamp assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 240.05, ALogP 1.14, HBA 4, HBD 0, PSA 61.6, QED 0.3
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc3nccn3c2)CC1
InChIKey: XOJYAKHFTOVZFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.99, ALogP 3.65, HBA 6, HBD 0, PSA 74.99, QED 0.43
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: VPBYZLCHOKSGRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.87, ALogP 4.62, HBA 6, HBD 2, PSA 94.6, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: VZYBYMUZWCFKQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.48, ALogP 3.9, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: PSHSAHVUUAGSSH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.93, ALogP 3.54, HBA 9, HBD 1, PSA 116.53, QED 0.38