lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1
InChIKey: RASQSGBKORIMHQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 550.83, ALogP 9.64, HBA 4, HBD 1, PSA 68.29, QED 0.11
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: GLMPXCWPQNWBLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 505.56, ALogP 3.34, HBA 7, HBD 4, PSA 174.39, QED 0.21
Compound (SMILES): CNN
InChIKey: HDZGCSFEDULWCS-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Inhibitory activity against Gamma-amino-N-butyrate transaminase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 46.07, ALogP -0.92, HBA 2, HBD 2, PSA 38.05, QED 0.27
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: CSZCUWDVIVOGJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): C=C1C(=O)N(CC(=O)O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: BEVCFRPRMCYQIE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.25, ALogP 0.96, HBA 5, HBD 1, PSA 121.06, QED 0.37
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIKey: RQWICELTTDJODO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 351.77, ALogP 1.41, HBA 7, HBD 1, PSA 94.19, QED 0.77
Compound (SMILES): Nc1nc(O)c2[nH]c(NCc3ccsc3)nc2n1
InChIKey: NIMWAWRWRANFPU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 262.3, ALogP 1.31, HBA 7, HBD 4, PSA 112.74, QED 0.57
Compound (SMILES): Nc1nc(O)c2[nH]c(NCc3cccs3)nc2n1
InChIKey: ASPRVQARSFBOHF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 262.3, ALogP 1.31, HBA 7, HBD 4, PSA 112.74, QED 0.57
Compound (SMILES): Nc1nc(O)c2[nH]c(Cc3ccccc3)nc2n1
InChIKey: OILIJBCQSLTTMU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 241.25, ALogP 1.23, HBA 5, HBD 3, PSA 100.71, QED 0.63
Compound (SMILES): CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.43, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: WAKWGVBSNVROID-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.84, ALogP 10.29, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): COC(=O)C#CCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: NYKZVPFDTGQJCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.11, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: ZCVNBCRQWMOOIK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.68, ALogP 7.95, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): CC1(C)OC[C@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIKey: NCTKBYPUWBMEBQ-XUASMKFJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonism
Measurement: Kd > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.41, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1COCO[C@@H]1c1ccccc1
InChIKey: NQCAJBWEFYWOBU-RARHNWIHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonism
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.36, ALogP 3.55, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): COc1ccc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: GVURXRWNLBAMGJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCBr)cc1OC2(C)C
InChIKey: KYNGRVNVTPVYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.31, ALogP 4.94, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1
InChIKey: ZSQABFNIRUWZON-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 414.56, ALogP 3.46, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)cc1
InChIKey: IKNWLZXHIFAHDB-KUXCXQDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 610.8, ALogP 3.25, HBA 8, HBD 2, PSA 139.31, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: BINXAIIXOUQUKC-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MRFOLGFFTUGAEB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Catechol O-methyltransferase activity in rat brain
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 273.24, ALogP 2.43, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc([N+](=O)[O-])c1SC
InChIKey: HRPHTZYJZLXWIU-XDJHFCHBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.49, ALogP 4.52, HBA 8, HBD 1, PSA 111.26, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(=N)N)c2)cc1
InChIKey: GBHRGFDZVUNZDA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.52, ALogP 3.95, HBA 6, HBD 3, PSA 139.14, QED 0.29
Compound (SMILES): Nc1nc(O)c2[nH]c(-c3cccnc3)nc2n1
InChIKey: CYNGEGTWGBHJBB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 228.22, ALogP 0.7, HBA 6, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2nc3c(Cl)cccc3s2)c1=O
InChIKey: AJPDCVIUHLYGIP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.77, ALogP 1.41, HBA 7, HBD 1, PSA 94.19, QED 0.77
Compound (SMILES): COc1cccc(Cc2c[nH]c3c(O)nc(N)nc23)c1
InChIKey: DOQAZHCUONJLMW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.29, ALogP 1.85, HBA 5, HBD 3, PSA 97.05, QED 0.67
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: VHDFFGGLZGBTQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholine esterase (AChE)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.65, ALogP 4.37, HBA 5, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C(\NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: NEUQFRGOGGSIFE-RELWKKBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholine esterase (AChE)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.49, ALogP 4.07, HBA 5, HBD 2, PSA 70.44, QED 0.51
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): O=[N+]([O-])/C=C(\NCCC1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIKey: UOMQEEMPWJQQMZ-FCDQGJHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholine esterase (AChE)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 3.74, HBA 5, HBD 2, PSA 70.44, QED 0.47
Compound (SMILES): CC(C)(Oc1ccccc1O)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: KIDJMYVMUSQSMP-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.5, ALogP 4.49, HBA 6, HBD 2, PSA 98.11, QED 0.57
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-FXAWDEMLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
InChIKey: PRMSFVUWLBPPLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of compound toward human Coagulation factor X was evaluated
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCCC[N+](=O)[O-])cc1OC2(C)C
InChIKey: DNBGJIZCYGFZPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.46, ALogP 4.61, HBA 4, HBD 1, PSA 72.6, QED 0.28
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C
InChIKey: VAFGDKBAECSYOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.45, ALogP 4.85, HBA 3, HBD 1, PSA 53.25, QED 0.48
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: PGOGBFGIWKCJQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.54, ALogP 3.5, HBA 5, HBD 2, PSA 87.51, QED 0.4
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: DCIRDTIBHJXEGG-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.49, ALogP 5.78, HBA 3, HBD 0, PSA 40.17, QED 0.59
Compound (SMILES): Cc1cccc(Cc2c[nH]c3c(O)nc(N)nc23)c1
InChIKey: ICFRYSRRTZTEHG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 254.29, ALogP 2.14, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIKey: SRSCMKAWNIMFBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.69, ALogP 0.7, HBA 7, HBD 1, PSA 124.44, QED 0.63
Compound (SMILES): COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: AJBJMUBGBAOKFY-IFMALSPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 507.57, ALogP 2.29, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: KXALYIJQISMIND-IFMALSPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 545.59, ALogP 1.33, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): Cc1ccsc1CC1=Nc2c(O)nc(N)nc2C1
InChIKey: SLGNZELTAUGBFP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 260.32, ALogP 2.01, HBA 6, HBD 2, PSA 84.39, QED 0.86
Compound (SMILES): Nc1nc(O)c2[nH]c(Cc3ccsc3)nc2n1
InChIKey: NSMPJAYXYKAEJY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 247.28, ALogP 1.29, HBA 6, HBD 3, PSA 100.71, QED 0.63
Compound (SMILES): O=C(O)CN1CC(=O)N(Cc2nc3c(Cl)cccc3s2)C1=O
InChIKey: GRTKVYMVNMSUQV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.76, ALogP 1.8, HBA 5, HBD 1, PSA 90.81, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: ZQCWCMLUKDMZGT-ZKMPZPQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.65, ALogP 2.83, HBA 7, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2nc3c(Cl)cccc3s2)C1=O
InChIKey: ZTHVOUBQLKCDHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.74, ALogP 1.33, HBA 6, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KBCYQCBUNOYDID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.64, ALogP 3, HBA 5, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(O)Cn1c(=O)ccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: SJVJLGNXBBJBOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.25, ALogP 0.05, HBA 7, HBD 1, PSA 124.44, QED 0.61
Compound (SMILES): OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-UQBPGWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): C[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-UXHICEINSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): CC(C)(Oc1ccccc1Br)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: IGXUIKDHBUUKLY-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): c1ccc(CCNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YBPOESBQEVHYKW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.56, ALogP 3.45, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: MADZMQMBPVBDFK-SPLOXXLWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.55, ALogP 2.66, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): Cc1ccsc1CNC1=Nc2c(O)nc(N)nc2C1
InChIKey: CXJSIFRXZHWNNH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 275.34, ALogP 1.51, HBA 7, HBD 3, PSA 96.42, QED 0.77
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1
InChIKey: JXIMXKWLTVKHDN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 506.54, ALogP 2.73, HBA 8, HBD 4, PSA 187.28, QED 0.21
Compound (SMILES): N=C(N)c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RNSWPSOIKQUFMX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 491.53, ALogP 2.68, HBA 7, HBD 5, PSA 185.39, QED 0.19
Compound (SMILES): c1ccc(NC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YGBXQZILZULTOD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 386.5, ALogP 3.73, HBA 5, HBD 2, PSA 61.77, QED 0.51
Compound (SMILES): CC(=O)N(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: POKWFAKJJPVMRZ-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.57, ALogP 3.66, HBA 5, HBD 1, PSA 70.05, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(N/C(S)=N/CCC2CCN(CC3CCCCC3)CC2)cc1
InChIKey: MLMSKACYSLRQME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.58, ALogP 5.97, HBA 3, HBD 2, PSA 36.86, QED 0.31
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: MUBWANKZYHXEGR-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.53, ALogP 5.09, HBA 5, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3O)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: XDBBQUBSMKTSDO-DNNNXZGLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.64, ALogP 5.79, HBA 5, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIKey: OKAMCOXTUSQTGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.66, ALogP 0.62, HBA 6, HBD 1, PSA 138.13, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HXPSFLFBTMZTJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.25, ALogP 0.05, HBA 7, HBD 1, PSA 124.44, QED 0.61
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: ICVGWSBZYSPZFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.54, ALogP 4.61, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IMKADXWVYXDZBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.65, ALogP 4.82, HBA 4, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC(=O)c1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UPQVPSARFIBAQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.58, ALogP 3.8, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: UOPBSQDZKSVVRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.6, ALogP 3.61, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1cccc(Oc2ccccc2)c1
InChIKey: XHVHVBLYTOMNFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.64, ALogP 5.39, HBA 4, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: IAKBYDDHAFZACO-RTBURBONSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 433.55, ALogP 4.38, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc(Cl)cc2Cl)OC1c1cccnc1
InChIKey: XDZGJTGQHCYFCC-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.31, ALogP 5.6, HBA 4, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(F)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: GIBSMNWSGDDKDB-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(S(C)(=O)=O)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XBKOWOLBIDWMHF-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.59, ALogP 4.18, HBA 7, HBD 1, PSA 112.02, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KMFPAIGKYNZRJV-LVIMBVLTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.65, ALogP 6.08, HBA 4, HBD 1, PSA 59, QED 0.4
Compound (SMILES): c1cncc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIKey: AZZSQWLCJMOLKZ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)nc1
InChIKey: GYYNPWPYJUGVKD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCCN1CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: DABOBNYSAYZCKM-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.56, ALogP 3.89, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(I)cc3)c2n1
InChIKey: GFFQSWANLMANPJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.16, ALogP 2.44, HBA 4, HBD 3, PSA 87.82, QED 0.61
Compound (SMILES): N#Cc1ccccc1C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: SMPANMCXFZXSLU-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.43, ALogP 4.17, HBA 5, HBD 1, PSA 92.44, QED 0.73
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccccc2Cl)OC1c1cccnc1
InChIKey: QRGOVGVWZVSDMN-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.86, ALogP 4.95, HBA 4, HBD 1, PSA 68.65, QED 0.68
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: ZAEUSAHLTXAVDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.48, ALogP 3.43, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)C(=S)NC(=O)c1ccccc1
InChIKey: ZAELRSITUJZFDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.6, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=S)NC(=O)c1ccccc1
InChIKey: LALNWWJESUSXKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.57, ALogP 3.94, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(=O)c3ccccc3oc2c1
InChIKey: CSCCLEWYKCMFHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.64, ALogP 4.85, HBA 5, HBD 2, PSA 74.58, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCSC2)cc1
InChIKey: WIJFQBUVCHIMHL-ZKMPZPQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.72, ALogP 3.55, HBA 7, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCS(=O)(=O)C2)cc1
InChIKey: JWYLJKYZDLQQHI-ZKMPZPQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 568.71, ALogP 2.23, HBA 8, HBD 2, PSA 139.31, QED 0.4
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(F)c3)c2n1
InChIKey: WOWBUNTUMYSYSI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.26, ALogP 1.98, HBA 4, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccs3)c2n1
InChIKey: FJABJEFAQUFECU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12
InChIKey: JNGWPAXVXOJMED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against thrombin
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 545.67, ALogP 2.99, HBA 6, HBD 3, PSA 134.49, QED 0.31
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NNC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2
InChIKey: BHJHBXRXPODWGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against thrombin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.79, ALogP 3.96, HBA 7, HBD 4, PSA 155.75, QED 0.29
Compound (SMILES): C=CCNC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: FVGJPUJBOFFYDQ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.47, ALogP 2.39, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)co1
InChIKey: JRKHYIHTLFNPGD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)ccn1
InChIKey: ZTDYUDNKAHGYSQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): N=C(N)c1cccc(-c2noc(C(F)(F)F)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NBCIJTOXVLEBOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 529.5, ALogP 4.21, HBA 6, HBD 4, PSA 165.16, QED 0.22
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccccc2-c2ccccc2)c2c1sc1ccccc21
InChIKey: FBEQPOTWSWGWIC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.51, ALogP 4.56, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccc(CO)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LCLLKZZXTCXQCH-FOKREPOFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): C#CCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: QARPDWGQLMFMNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1)
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 348.49, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CC(C)Br)cc1OC2(C)C
InChIKey: HFQLAXKYDSXFCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.33, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CC(=O)NCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: CYAYBVWBDOPZFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.49, ALogP 4.08, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): COC(=O)[C@@H](O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-BIRAPYSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): COC(=O)[C@H](O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UVLKUCBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C
InChIKey: UXEBFVSPJTVVLH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 663.82, ALogP 2.93, HBA 8, HBD 4, PSA 162.95, QED 0.17
Compound (SMILES): COc1ccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IYLKATHCAPZRTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.56, ALogP 4.7, HBA 3, HBD 2, PSA 36.86, QED 0.41
Compound (SMILES): CN(/C(S)=N/CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: NUEZIIFPGNGBPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.56, ALogP 4.71, HBA 2, HBD 1, PSA 18.84, QED 0.45
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)/C(S)=N/c1ccccc1
InChIKey: COFQSLGDGNOTQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.56, ALogP 4.84, HBA 2, HBD 1, PSA 18.84, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccccc1)CN(O)C(=O)c1ccccc1
InChIKey: AZRDKKFOSYVBSU-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.33, ALogP 2.46, HBA 3, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: CBTABLJYKHBPFF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.26, ALogP 2.86, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: LRESLIPVFHTRCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.99, ALogP 4.25, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc([N+](=O)[O-])cc2)OC1c1cccnc1
InChIKey: YXYAAPPDKDVBLS-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.42, ALogP 4.2, HBA 6, HBD 1, PSA 111.79, QED 0.4
Compound (SMILES): OC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-DFBJGRDBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): CCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: TXGYVFJZVOKOBB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.49, ALogP 5.22, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: UMCGCPQZMBXNLT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 5.61, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): CCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: BTEMHWUCOCXSLE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.62, ALogP 7.17, HBA 3, HBD 1, PSA 55.4, QED 0.23