lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PPHVBIYZGFXZSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 421.89, ALogP 4.13, HBA 4, HBD 3, PSA 98.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)c1
InChIKey: QIYHYLDEYCTUSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.45, ALogP 3.8, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: FQNFLNSVHWCZML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(NCc3ccncc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: SWHSEMWBYSTBAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.45, ALogP 2.6, HBA 9, HBD 3, PSA 128.69, QED 0.4
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](C=C(C)C)(C2=O)C1(C)C
InChIKey: ZORHVMBFUFOBNB-JPBRBXQBSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G by spectrofluorimetry
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 488.67, ALogP 7.53, HBA 4, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1
InChIKey: IUVDZGOUQXJDQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN4CCC(O)CC4)cc3)c3ncnc(N)c23)c1
InChIKey: WUPXZZWTHIZICK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His-tagged EGFR expressed in baculovirus using poly-Gluo-Tyr as a substrate measured after 24 hrs by western blot analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.55, ALogP 3.68, HBA 7, HBD 2, PSA 89.43, QED 0.47
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: XYBBIVJFBMLOCH-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: QVPWBBCBTGSFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)nnn2-c2ccccc2)cc1
InChIKey: GQIGVMJKZYQSSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nnn(-c3ccccc3)c2C(=O)O)cc1
InChIKey: SBVQOLXKPSHOBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: UBPSAUWQNXEZQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: KRIJDZSSADICAX-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: ZUBODLBPLNYZSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: QIGYDDWEDSMCSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: DWTWLIKCURZKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: IAYVQXBDAKKDCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: SEODTXMDIACADJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC
InChIKey: YDFSDWFVXLJPNL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.47, ALogP 4.91, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: AWPVHYLYCREWTR-OQHSHRKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.56, ALogP 3.28, HBA 5, HBD 1, PSA 73.74, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 by fluorimetric assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1
InChIKey: SGEAXPZPLDIFIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.41, ALogP 2.26, HBA 8, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: KDXAPWKBYAQWBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: PBSCJZOXINETHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: FDWLCVMFPBEXMW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 receptor
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.6, ALogP 4.4, HBA 6, HBD 0, PSA 65.71, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MDA-MB-231 cells assessed as receptor phosphorylation after 1 to 3 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Competitive inhibition of HDAC3 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: YAIYSBKFCCWZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 receptor
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 497.6, ALogP 4.52, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: QVLIPUSWOSVZPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.54, ALogP 5.6, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1
InChIKey: MMRWFYJZBLPXLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.57, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-FWJOYPJLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: OXHRJHPEGGXCMA-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: WQAXFHPJVWAUCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.47, ALogP 5.06, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: CRNLOOZHRPDURJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor transfected in HEK293 cells
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-XLAORIBOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PHBKFIYPYAZJNF-FJIDUMEYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 1.88, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-FJIDUMEYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SEPBOJPWTLVINE-FJIDUMEYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.02, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: JMODIHVGSKZBOC-QNBGGDODSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.78, ALogP 3.25, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KLUHQYUTDOJTMN-DKKFBQAASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.34, ALogP -0.72, HBA 11, HBD 8, PSA 201.28, QED 0.19
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: BEVVLZVLGYHKBQ-DKKFBQAASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: FPUNCSJOQHIHHN-XEYPJELSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.52, ALogP 2.28, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DBYNWOSOVYVBOA-ONIAQPFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.47, ALogP 2.78, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIKey: BTGXNIALOLYGDP-BBWFWOEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.91, ALogP 2.83, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-YBFXNURJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ZTZMPGXGBYJJJZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCN)O1
InChIKey: FOEJRTWJHDIANT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 27850 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2478 nM (pChEMBL 5.610000133514404)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of Src in the presence of 50uM ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: PELFTNQHGSITLB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.83, ALogP 2.79, HBA 6, HBD 2, PSA 94.03, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: MGMRQABEGQLUFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 509.65, ALogP 3.12, HBA 7, HBD 0, PSA 79.39, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: LCOWZPIPSUYVOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIKey: RRTMMOJLZVSKHN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 287.28, ALogP 3.25, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- bremazocine labeled kappa2 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YFRQNHKADBUSLI-YEEFEOCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JVTNCAMTSNWREU-OKDLIUTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): CNCCC1CCC(CCc2cc(F)ccc2OC)O1
InChIKey: NTTIJAHCUAQKMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.37, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: SCTJKHUUZLXJIP-RUZDIDTESA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: NKEKMFGQCZYHDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 6019 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.6, ALogP 1.9, HBA 8, HBD 0, PSA 95.94, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: IDQWWSHQGMFFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 480.61, ALogP 2.5, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: RAMUXFACRQWRIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.62, ALogP 3.11, HBA 6, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: DWFZNIQAXOOQFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.61, ALogP 3.25, HBA 6, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NAALUTWMVSSPHM-ODWVLBEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FNPUPASPXRTPGG-PILMVFDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 502.61, ALogP 3.16, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NBNXLAMYDYEUPQ-ZUXJCJRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 562.71, ALogP 5.38, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C=CCO[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GICDOVUDOFRTQS-PGVSONQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 512.65, ALogP 4.36, HBA 5, HBD 2, PSA 71.03, QED 0.41
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: XBSXKHOEIJSSGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.65, ALogP 3.1, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: HXUOJJQVISPVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.61, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: CASMCXIOOWFXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.56, ALogP 1.62, HBA 7, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: HPMLNBIUWWBSTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.57, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.5
Compound (SMILES): CC(=O)O[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSVAKAHPJDCGIG-KAPPCOJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 514.62, ALogP 3.73, HBA 6, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEMSCYQOJWLPOF-HZLVXORQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 590.72, ALogP 4.95, HBA 6, HBD 2, PSA 88.1, QED 0.29
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1
InChIKey: SZKJWOMSLREKNK-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 261.28, ALogP 0.62, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: KLPPCDHCQOJYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.58, ALogP 2.83, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: ZTVYIRQACQTQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.57, ALogP 2.96, HBA 5, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: HPEQTWUGEGMZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.61, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: SZYCTBFARGECPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 495.62, ALogP 2.73, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIKey: NGGQJLUKXVOSPC-IKGOIYPNSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.96, ALogP 5.07, HBA 5, HBD 0, PSA 36.28, QED 0.48
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: WYGBIRAMGFCIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.59, ALogP 2.72, HBA 6, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: GKDLGHONOSJPAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.58, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: FCUKEHVAKLVDOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.56, ALogP 2.44, HBA 5, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: BCUJSRIQDWAGJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.62, ALogP 2.66, HBA 8, HBD 0, PSA 88.62, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
InChIKey: PNQVUKWRIHCJMZ-IKGOIYPNSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: UQSHHWKIQCOPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.58, ALogP 2.04, HBA 8, HBD 0, PSA 92.28, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: TWMICGSNKYQXQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.59, ALogP 2.65, HBA 7, HBD 0, PSA 79.39, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: LUTVROQGKPPUEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 499.58, ALogP 2.79, HBA 7, HBD 0, PSA 79.39, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: UDRTUFZNVUDRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.04, ALogP 3.3, HBA 7, HBD 0, PSA 79.39, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: VARSBEQERZZGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.58, ALogP 2.38, HBA 7, HBD 0, PSA 79.39, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: JXBYZKQDZBIQDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 2.37, HBA 6, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: BSIWBLLWIUFSRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.55, ALogP 2.51, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: WDWXQJUJLWRBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474, ALogP 3.02, HBA 6, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZBWMXFFQXEPFB-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.77