lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2cccc(OC)c2)c(-c2cccc(OC)c2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: PFMVYRIXRRFDAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 650.84, ALogP 9.81, HBA 5, HBD 2, PSA 79.48, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: IIRMDIGDIOIQOB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.84, ALogP 9.91, HBA 5, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccn2)c(-c2ccccn2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: MJQPBRMQBRNPFG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 592.76, ALogP 8.58, HBA 5, HBD 2, PSA 86.8, QED 0.1
Compound (SMILES): C/C(=N\CCC[C@H](N)C(=O)O)NO
InChIKey: KROQACOVMFREMF-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The compound was tested for competitive antagonist of Nitric oxide synthase
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 189.22, ALogP -0.42, HBA 4, HBD 4, PSA 107.94, QED 0.2
Compound (SMILES): CC(=NCCCC[C@H](N)C(=O)O)NO
InChIKey: MJKYWHXNNOAUGR-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The compound was tested for competitive antagonist of Nitric oxide synthase
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 203.24, ALogP -0.03, HBA 4, HBD 4, PSA 107.94, QED 0.21
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC
InChIKey: WWLUDRJUWGKUNO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 453.54, ALogP 3.18, HBA 7, HBD 3, PSA 105.7, QED 0.29
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC
InChIKey: QLOIBAZYEGHOQK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.5, ALogP 2.16, HBA 7, HBD 4, PSA 108.86, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2ccncc2)c1
InChIKey: FGEXGANWPSRWHR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cccnc2)c1
InChIKey: NBPQAGQRDUHMOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.57, ALogP 6, HBA 2, HBD 2, PSA 40.71, QED 0.34
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(C(C)C)c(C(C)C)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKPJYKUWKCVYLG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.75, ALogP 8.7, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)nc2)c1
InChIKey: GGBBWBAOUOFWPM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.57, ALogP 5.71, HBA 3, HBD 3, PSA 60.94, QED 0.31
Compound (SMILES): COc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cn1
InChIKey: QQLQYQXMBHRCMP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.59, ALogP 6.01, HBA 3, HBD 2, PSA 49.94, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2ccccn2)c1
InChIKey: NXIAWTVLJBAKEC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 5.18, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2cccnc2)c1
InChIKey: PRAFMPSNKSFDCZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.49, ALogP 5.18, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](C3CCCCC3)[C@H](O)[C@@H](O)[C@H]2C2CCCCC2)c1
InChIKey: NMIMFKATLFLNPM-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 808.98, ALogP 8, HBA 7, HBD 6, PSA 179.57, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: OLRXMFAOSDZYQZ-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 756.91, ALogP 6.93, HBA 7, HBD 6, PSA 179.57, QED 0.08
Compound (SMILES): O=C(O)COc1cccc2c1CCC(CON=C(c1ccccc1)c1ccccc1)C2
InChIKey: AEBAHBUKQCAIJY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.49, ALogP 4.72, HBA 4, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCCCOC(c1ccccc1)c1ccccc1
InChIKey: ZLRJZZUDGYOIIR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.57, ALogP 6.55, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): Cc1c[nH]c(Cc2ccc(OCC(O)CNC(C)(C)C)cc2)n1
InChIKey: KRZSDWVNTFHEKG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.43, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.73
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: GNOHLPXINNYCLR-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)CC1CCCCC1
InChIKey: MKPRLCRSDHUWNW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 646, ALogP 9.91, HBA 5, HBD 1, PSA 55.47, QED 0.1
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FDVHRNJEBIWFEM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CC(C)NCC(O)COc1ccc(Cc2nc(Br)c[nH]2)cc1
InChIKey: GSYRQGVSSCQGOF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor was measured by the inhibition of the positive chronotropic effect of isoproterenolin in isolated guinea pig atria.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 368.27, ALogP 2.5, HBA 4, HBD 3, PSA 70.17, QED 0.67
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: SJNCAPNQNCLBMB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 626.76, ALogP 10.07, HBA 3, HBD 2, PSA 61.02, QED 0.07
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCc2cccnc2)c1
InChIKey: PZIHYHXZUWIIGM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.54, ALogP 5.61, HBA 2, HBD 2, PSA 40.71, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cncnc2)c1
InChIKey: TVQQNCRVZXKJGM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.55, ALogP 5.4, HBA 3, HBD 2, PSA 53.6, QED 0.37
Compound (SMILES): CCN(C)CCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: UXBOJZYJDWUIHB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 639.77, ALogP 6.63, HBA 7, HBD 2, PSA 91.95, QED 0.11
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1
InChIKey: UEWUDFSGKGXWSF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.46, ALogP 2.23, HBA 5, HBD 5, PSA 111.3, QED 0.34
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(CCC)c(CCC)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: OYQUHMPSZCSAKF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.75, ALogP 8.36, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): Cc1c(C)c2ccc(OS(N)(=O)=O)cc2oc1=O
InChIKey: DDOBRDSHOJNVSV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human MCF7 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.28, ALogP 0.99, HBA 5, HBD 1, PSA 99.6, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccccn2)c1
InChIKey: BJPVKNQYVPSWPH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.57, ALogP 6, HBA 2, HBD 2, PSA 40.71, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCc2ccncc2)c1
InChIKey: OHAMWRNBILTWPI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.54, ALogP 5.61, HBA 2, HBD 2, PSA 40.71, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO
InChIKey: RLRBJPCOWPXMQA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 580.7, ALogP 6.83, HBA 5, HBD 3, PSA 90.48, QED 0.11
Compound (SMILES): CCOCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: CFDXYTUBRFCYRR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.76, ALogP 7.87, HBA 5, HBD 2, PSA 79.48, QED 0.09
Compound (SMILES): CCCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: BJILKFRCDKDPMR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 592.76, ALogP 8.64, HBA 4, HBD 2, PSA 70.25, QED 0.1
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cnc3ccccc3c2)c1
InChIKey: DOMKDOIDAOTVHL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.63, ALogP 7.15, HBA 2, HBD 2, PSA 40.71, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2ccncc2)c1
InChIKey: AFOLPDIPZANTOF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.49, ALogP 5.18, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2ccccn2)c1
InChIKey: MXCVIXZLRNCGTM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1
InChIKey: VRLNXWZCSIEQDA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 619.92, ALogP 9.79, HBA 5, HBD 1, PSA 67.45, QED 0.11
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Oc1ccccc1
InChIKey: MOFMQNRVYRTULU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 641.93, ALogP 9.61, HBA 6, HBD 1, PSA 64.7, QED 0.09
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1
InChIKey: IKWUUFRYJJHPBS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 615.84, ALogP 9.49, HBA 6, HBD 1, PSA 76.68, QED 0.09
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2OC)c(-c2ccccc2OC)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: IYQBINNYAYABDD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 650.84, ALogP 9.81, HBA 5, HBD 2, PSA 79.48, QED 0.08
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO
InChIKey: UWNBSTBYGSPEMJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.7, ALogP 5.44, HBA 5, HBD 3, PSA 90.48, QED 0.19
Compound (SMILES): O=C(O)COc1cccc2c1CCC(CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: CEMBDAWWHLBIGR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.52, ALogP 5.45, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIKey: NKFSTWIQTSFKLD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.81, ALogP 7.26, HBA 6, HBD 2, PSA 88.71, QED 0.12
Compound (SMILES): CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F
InChIKey: CJGCUCYNYNHHAJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 634.79, ALogP 9.52, HBA 5, HBD 2, PSA 79.48, QED 0.11
Compound (SMILES): CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: FLVVFAUKANQOOA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.76, ALogP 7.24, HBA 4, HBD 2, PSA 70.25, QED 0.15
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: WXDAYDIAZMOMQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 676.92, ALogP 9.92, HBA 5, HBD 2, PSA 67.5, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: FZOYEZKNGRLSMY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 622.78, ALogP 9.2, HBA 5, HBD 4, PSA 101.48, QED 0.07
Compound (SMILES): CC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: WWYHZIBXQFYYRM-AJWAGCPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 762.87, ALogP 6.49, HBA 7, HBD 6, PSA 179.57, QED 0.09
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: ZGWLZLXBDWVOBP-NLBJKKAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 884.99, ALogP 7.34, HBA 9, HBD 6, PSA 198.03, QED 0.06
Compound (SMILES): CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N(C)C)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: CHFOCPOKDFCCOD-UYVQAEDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 911.08, ALogP 7.46, HBA 9, HBD 6, PSA 186.05, QED 0.06
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NNc1nncc2ccccc12
InChIKey: RPTUSVTUFVMDQK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC
InChIKey: ODGPSYXKAIIGPG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 427.5, ALogP 2.58, HBA 7, HBD 3, PSA 97.86, QED 0.36
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC
InChIKey: WIUVXBXPMGFAFT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 441.53, ALogP 2.72, HBA 7, HBD 3, PSA 97.86, QED 0.33
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FGDZLWZCGPFFOS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 507.66, ALogP 4.51, HBA 7, HBD 3, PSA 88.63, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc3c(c2)CCCC3)c1
InChIKey: NIIMDBNVVZXSMG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.67, ALogP 7.49, HBA 1, HBD 2, PSA 27.82, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2c[nH]cn2)c1
InChIKey: KDAKNVSAWJEPOL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.54, ALogP 5.33, HBA 2, HBD 3, PSA 56.5, QED 0.34
Compound (SMILES): OC(CNCCc1ccncc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: QJXVVBUURFUXIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.06, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCc2ccncc2)c1
InChIKey: XGPUBBBQAZIQJY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.59, ALogP 6.39, HBA 2, HBD 2, PSA 40.71, QED 0.3
Compound (SMILES): CCOCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: VAOPCWUTDGZXMY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.76, ALogP 6.48, HBA 5, HBD 2, PSA 79.48, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)nc2)c1
InChIKey: CXEVXATYJRKMGM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.67, ALogP 5.37, HBA 4, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: XNDQNGVOEFHLEW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 650.84, ALogP 9.81, HBA 5, HBD 2, PSA 79.48, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 590.78, ALogP 9.79, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC
InChIKey: GCZOJYSLSKVFNN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.4, ALogP 3.74, HBA 6, HBD 3, PSA 88.63, QED 0.36
Compound (SMILES): COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: ARYZBTXGQJGWRN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.56, ALogP 2.85, HBA 7, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): CN(C(=O)NC1CCCCC1)c1ccccc1
InChIKey: GTWGLMQCTTWBSW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.33, ALogP 3.17, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)nc2)c1
InChIKey: ZTLKUZYVVJAIRP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.58, ALogP 5.58, HBA 3, HBD 3, PSA 66.73, QED 0.31
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-OCCSQVGLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1nc(O)c2nc(Br)n(C3CCCc4cccc(Br)c43)c2n1
InChIKey: QLRAFBKUHQNNFZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.11, ALogP 3.56, HBA 6, HBD 2, PSA 89.85, QED 0.57
Compound (SMILES): COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: YYFKNFYWBTWCBB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: In vivo inhibitory potency against Neutral Endopeptidase by measuring the displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.5, ALogP 2.86, HBA 5, HBD 4, PSA 95.86, QED 0.48
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc(F)cc1)C(=O)O
InChIKey: JKWVBLJSYGPJLY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCCN1[C@@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: XIQFFWZUFKJVOP-BJJXKVORSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.39, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCN1[C@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: XIQFFWZUFKJVOP-XPKDYRNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.39, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2
InChIKey: SRCYZESDHGJOSG-MJGOQNOKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XNJHAZWZQGXOSC-IALJFVCMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-adenosyl-homocysteine hydrolase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 264.29, ALogP -0.71, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): CC(N)Cc1ccccc1.O=S(=O)(O)O
InChIKey: SOFQDLYSFOWTJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STJPUJBVCYVFTR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.47, ALogP 2.85, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc2c(c1)OCO2)C(=O)O
InChIKey: YTRPXIHOSWEQIT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.39, ALogP 1.65, HBA 5, HBD 3, PSA 84.86, QED 0.69
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NC(CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIKey: LWLBPGZDXISQPZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.45, ALogP 2.29, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): CCCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: OBBKVNVXJICTJB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.46, ALogP 3.1, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CC(c1ccc(N)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: VMXQREUHMZHIOB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.49, ALogP 2.44, HBA 5, HBD 5, PSA 112.65, QED 0.35
Compound (SMILES): NCCc1c[nH]c(CCCCC(c2ccccc2)c2ccccc2)n1
InChIKey: CKMBGNSZMPWQNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Relative potency was recorded in endothelium-denuded guinea pig; value ranges from 5.75 to 6.25
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 4.46, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-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 204.18, ALogP 1.42, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C1C=CC(=O)c2c(O)ccc(O)c21
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 190.15, ALogP 1.03, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): O=C1C=C(Sc2ccccc2)C(=O)c2ccccc21
InChIKey: YRZIOOUBKJSECZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as a substrate preincubated for 30 mins followed by substrate addition and measured after for 4 hrs by FRET assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.32, ALogP 3.74, HBA 3, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for the inhibition of beta-lactamase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: YMVWDVNGNLXSKR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.45, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
InChIKey: LFLLCHUEUFSETE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): O=C(OCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: YBIBAONRRKWRBE-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 290.27, ALogP 0.37, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC(c1ccc(F)c(F)c1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: KKGOJCSRJIGKPF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.45, ALogP 3.13, HBA 4, HBD 4, PSA 86.63, QED 0.5
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc(F)c(F)c1)C(=O)O
InChIKey: ATOXZPUMMFMOBZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 317.36, ALogP 2.2, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: UAHIFNHZNXTJOL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.43, ALogP 2.71, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: HANVENUBICTJAH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.48, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@H]21
InChIKey: RRAWYIITFCQESJ-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: IOHQVZZQVYGLGG-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 243.35, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)C2
InChIKey: WDYCQLVGOXQMNC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for its binding affinity against Prostaglandin I2 receptor using conventional ligand assay by the displacement of [3H]-iloprost from human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.55, ALogP 5.33, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: ZZPRPPYBWAPLEI-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN[C@H]1C2
InChIKey: OBGADVDRELNMHY-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1cccc2c1C[C@H]1CCN[C@@H]1C2
InChIKey: OBGADVDRELNMHY-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 203.28, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.75