lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: TXSFBRUOSHPHAJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 467.72, ALogP 6.76, HBA 3, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: OJUXOBAHHBQJQH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 508.68, ALogP 6.32, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: JFQJMFYZXFSZPL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.7, ALogP 6.73, HBA 4, HBD 1, PSA 75.71, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AQXJZUWFGPRCMW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 466.6, ALogP 5.65, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Nc1nc2ccccc2[nH]1
InChIKey: YAXPGZLLRDJCSZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 416.5, ALogP 4.26, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): CN1CCCC[C@@H]1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LPJDIUFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 548.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C
InChIKey: GWRXGSVCPYKRNL-CAJTZJJPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Dissociation constant for the blocking of brainstem muscarinic M2 receptor was reported.
Measurement: Kd = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.34, ALogP 2.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIKey: XRZLQRNEJHEDNN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 518.72, ALogP 6.98, HBA 5, HBD 2, PSA 93.73, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Nc1ccccc1
InChIKey: OPDGPYUVIVPEEU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 376.48, ALogP 4.38, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: MYHFMHVYMVFOQH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.63, ALogP 5.97, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(c1ccccc1)c1ccccc1
InChIKey: UDUGRUKVLUVAMQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 452.58, ALogP 6.1, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Oc1nc2ccc(Cl)cc2nc1O
InChIKey: RNOLFZACEWWIHP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 196.59, ALogP 1.69, HBA 4, HBD 2, PSA 66.24, QED 0.67
Compound (SMILES): CCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: COURVWJEMWGVJJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.53, ALogP 4.03, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CCCCCCC(C)OS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YNHXNUJRUYIHST-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.6, ALogP 5.68, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XIYOOQUICBCROO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 384.54, ALogP 4.9, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
InChIKey: OBYDYFKZLKCNOC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VQGZQBKAHKWBNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT in rat brain
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT in rat brain
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCc2ccccc2)n1
InChIKey: CZDYZPVAAIFLQU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: NKROAACUFYYULW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): CCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: HQGVRKOMAQRXHE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 524.81, ALogP 8.29, HBA 4, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: ASWJSCQZJSAGGM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.65, ALogP 5.95, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): COc1cc(C(C)(C)C)c(OC(=O)[N-]S(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1.[Na+]
InChIKey: NUXOZPSVLBCKOK-UHFFFAOYSA-M
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.7, ALogP 6.95, HBA 6, HBD 1, PSA 90.93, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C)C
InChIKey: DZKUTXRFKZVMBX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.45, ALogP 2.86, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C)CCc1ccccc1
InChIKey: MGFLZPRLUQZKEQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.58, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: JSPGYCREXMEBNY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 460.64, ALogP 6.63, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: UOQCWBUGLYCLJD-UHFFFAOYSA-M
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.7, ALogP 7.24, HBA 4, HBD 2, PSA 84.5, QED 0.25
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: AACIOBUVHVAPJZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.7, ALogP 7.24, HBA 4, HBD 2, PSA 84.5, QED 0.25
Compound (SMILES): CCCCCCNS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IYVPSRFATUKXLE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.56, ALogP 4.47, HBA 3, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): CCCN(CCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RBPVFOGDJGPWDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.56, ALogP 4.42, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)O[C@@H]1C[C@H](C)CCC1C(C)C
InChIKey: YKLKWVPILPSFGW-IIAQOEISSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.62, ALogP 5.74, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIKey: SFIIWUOLFKHLIY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 529.66, ALogP 7.68, HBA 5, HBD 1, PSA 81.7, QED 0.25
Compound (SMILES): Oc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: KNRRIHFTWQMRNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(Cc1ccccc1)C(C)C
InChIKey: XBSNNMVCIYPPKI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.59, ALogP 5.18, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WCPOOEPYHBKGHF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.62, ALogP 5.68, HBA 3, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): CCCCCCCCCCC(C)OS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: NOEVVTBECLBEFJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.7, ALogP 7.24, HBA 4, HBD 2, PSA 84.5, QED 0.27
Compound (SMILES): CCCCCCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YRBVQXMIHCGKIB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.65, ALogP 6.46, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CCOc1c(Br)cc(-c2c(N)nc(N)nc2CC)cc1Br
InChIKey: HWVJYOCRGAJBRB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.12, ALogP 3.79, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: JGBQPWLBLRDKLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 426.47, ALogP 2.85, HBA 9, HBD 2, PSA 123.97, QED 0.53
Compound (SMILES): CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RISJQXIPSGBIDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 636.04, ALogP 11.44, HBA 3, HBD 2, PSA 78.51, QED 0.09
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(CN(C)C)cc1C(C)(C)C
InChIKey: KFIMBPGQEGWYQQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.77, ALogP 7, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: XHUPSFNBCGDXBC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 545.79, ALogP 8.24, HBA 5, HBD 1, PSA 81.7, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)N(C)S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: DHQHCPDQCAXOKT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.65, ALogP 6.93, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): COC(=O)NS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: INXBLTLZJZSSRJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.41, ALogP 2.95, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C(C)C)C1CCCCC1
InChIKey: JPLKRWMEZJTOPY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.62, ALogP 5.34, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: CIWXQTBZLQJKOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 2.91, HBA 5, HBD 1, PSA 81.7, QED 0.9
Compound (SMILES): CCOC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: RSSBMNWUHILALY-UHFFFAOYSA-M
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.42, ALogP 3.3, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CSMSEBHVGQHVQW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.87, ALogP 9.58, HBA 4, HBD 2, PSA 84.5, QED 0.14
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(Cc1ccccc1)C(C)C
InChIKey: BZSVRGYHKFCQHT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.6, ALogP 5.21, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Nc1ncc(-c2ccccc2)c(N)n1
InChIKey: FUVWRUJASRBHEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 186.22, ALogP 1.31, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCc2ccccc2)n1
InChIKey: PEDYEMSEQIYDBQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: OFMFFFWVDNFWHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): CCCCN(CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WAVHRLJSNDHLDQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.56, ALogP 4.42, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): Cc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KUJZZRQOOOVVCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c(N)n1
InChIKey: QUIKQBNBFYGSQZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): C=CCN(CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: BLMLNPURHBAVAY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.52, ALogP 3.81, HBA 3, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): COc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: SLSIBLKBHNKZTB-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 259.26, ALogP 3.01, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)c(C(C)C)c(F)c(C(C)C)c1C(C)C
InChIKey: CNDRFGHRVYFHHC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 563.78, ALogP 8.98, HBA 5, HBD 1, PSA 81.7, QED 0.31
Compound (SMILES): CC(=O)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: UFDWKSJBNQXZKT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 503.66, ALogP 6.8, HBA 6, HBD 1, PSA 98.77, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: UKESTKZJLRAXBS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.59, ALogP 5.11, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WVGNUCIXLLGKOT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.65, ALogP 6, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1COC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: DJRAIRXCDSLLQZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.6, ALogP 5.61, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: PEXUMEOFWZTPAR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.65, ALogP 6, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIKey: MPEICCGRJUGTHS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.59, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1
InChIKey: NEBFMAAUKXSAAC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: IQDVLRFKFRLEDN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 517.73, ALogP 7.89, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: NLXWVZCSDSCTHY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 623, ALogP 10.51, HBA 4, HBD 1, PSA 75.71, QED 0.14
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: KAGFEQWMDJAZFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 480.63, ALogP 5.69, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1
InChIKey: DALRJXBMZMHUGY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.76, ALogP 5.04, HBA 6, HBD 2, PSA 96.28, QED 0.37
Compound (SMILES): CC(C)c1cc(F)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: FNVYNCGHIQVLMO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.61, ALogP 6.73, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: GNQSPAFTDACZME-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 496.07, ALogP 7.25, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): CN(C(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C)S(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: TVDSHWGJMRNMMA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 508.68, ALogP 6.34, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(O)[C@H](Cc2ccccc2)N1
InChIKey: CMNDRGWYZFNWCC-HOTGVXAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 1.88, HBA 2, HBD 3, PSA 61.36, QED 0.81
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1CCCCC1
InChIKey: YRGLGOGAAKDCQU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.51, ALogP 4.62, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: GSFQYAHITOVWRC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.61, ALogP 5.18, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: COLNPIYVAKVLJG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 419.31, ALogP 4.76, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIKey: PHDBSFMHZZSTHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 258.28, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
InChIKey: WOPXWVPFQVTEFR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 304.4, ALogP 3.48, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CCCCCCC(C)OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MQUTYJCAQZHNQY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 413.58, ALogP 5.64, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: KMVORWYAUZSUNL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.42, ALogP 3.3, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: KRZXDTYOZAQOGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 1974.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COCc1cc(I)ccc1Sc1ccccc1CN(C)C
InChIKey: BEPACNAFCXBJNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.32, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIKey: BSKYZWOORUYBRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 337.29, ALogP 4.24, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: UABIXNSHHIMZEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 272.42, ALogP 3.79, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1
InChIKey: YEXMXGRLJXAVKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.779 nM (pChEMBL 9.109999656677246)
Descriptors: MW 369.51, ALogP 4.32, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccccc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: OMVUFZZIZMFUEH-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 557.68, ALogP 3.6, HBA 7, HBD 3, PSA 145.39, QED 0.22
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(Cl)cc3c2OCCC3)cc1
InChIKey: AZTBUJYRTXIDPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.92, ALogP 4.66, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XJPWUXVDSGSADI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 376.46, ALogP 4.31, HBA 4, HBD 1, PSA 72.19, QED 0.67
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)n3)cc2n1Cc1ccccc1
InChIKey: MMMPXBMJYLHPKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 536.58, ALogP 5.01, HBA 8, HBD 1, PSA 95.95, QED 0.31
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)n3)cc2n1
InChIKey: BSIXMMYGVHKSOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.47, ALogP 4.06, HBA 8, HBD 1, PSA 110.63, QED 0.48
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1N
InChIKey: CWUIGDTZNNNLBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 370.26, ALogP 3.74, HBA 3, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: JXGVXCZADZNAMJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 1.87, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ORFFEWLQAKDCPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.42, ALogP 2.52, HBA 9, HBD 2, PSA 129.16, QED 0.46
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: SXFVDYOXRIRODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.68, ALogP 4.6, HBA 4, HBD 6, PSA 141.82, QED 0.17
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: FXKBWZCJAKRZGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 578.76, ALogP 5.77, HBA 4, HBD 6, PSA 141.82, QED 0.12
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Percent inhibition against Norepinephrine transporter at 1 uM nonselective
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): N#CCCCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LJZGYVCKUBAVCC-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.52, ALogP 2.28, HBA 9, HBD 5, PSA 202.76, QED 0.23
Compound (SMILES): Nc1nc(O)c2cc(CN(CC3CC3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: LDCZYGRQUFFFHE-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.52, ALogP 2.38, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)cc(C)nc1SC
InChIKey: XAMYAYIMCKELIP-FQEVSTJZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro potency was determined using Acyl coenzyme A:cholesterol acyltransferase in liver microsomes from rats
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.81, ALogP 8.21, HBA 5, HBD 1, PSA 41.99, QED 0.18
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)cc2n1
InChIKey: HQXPXGJTRAVSEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 454.48, ALogP 4.67, HBA 7, HBD 1, PSA 97.74, QED 0.47
Compound (SMILES): CN1CC(O)C(O)C(O)C1CO
InChIKey: AAKDPDFZMNYDLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory potency for brewer's yeast alpha-glucosidase in 0.1 M sodium phosphate buffer at pH 6.55.
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc([N+](=O)[O-])cc2)c2nc(-c3ccco3)nn12
InChIKey: OAQZQVKTUMEBRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 404.39, ALogP 2.86, HBA 10, HBD 1, PSA 143.2, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)O[C@H](C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: AFOOOKGSRGDTCL-HXUWFJFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 3420-3788
Measurement: Ki = 3599 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.41, ALogP 2.13, HBA 11, HBD 2, PSA 155.82, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1
InChIKey: HLYUSSPLIJFDJS-JOCHJYFZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 1460-2201
Measurement: Ki = 1793 nM (pChEMBL 5.75)
Descriptors: MW 475.47, ALogP 2.61, HBA 12, HBD 1, PSA 144.82, QED 0.35
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCN1CCOCC1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: DICGJIGWKLVUGL-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 594.74, ALogP 1.41, HBA 9, HBD 3, PSA 157.86, QED 0.2
Compound (SMILES): O=P(N1CC1)(N1CC1)N1CC1
InChIKey: FYAMXEPQQLNQDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of specific binding of [3H]spiroperidol to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 173.16, ALogP 0.04, HBA 1, HBD 0, PSA 26.1, QED 0.44
Compound (SMILES): CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: QJODZQWWCMYPFD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.48, ALogP 1.99, HBA 8, HBD 5, PSA 178.97, QED 0.3
Compound (SMILES): CC(C)N(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: YQXJETCJNPMXRD-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 481.51, ALogP 2.38, HBA 8, HBD 5, PSA 178.97, QED 0.29
Compound (SMILES): O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RMGMDUBCJBBNJO-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: BOWQSHCMIGFCJK-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against the cloned human Beta-3 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 593.75, ALogP 3.85, HBA 10, HBD 3, PSA 144.03, QED 0.16
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: UBOAZJGOUUQMNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.49, ALogP 1.35, HBA 11, HBD 3, PSA 143.76, QED 0.3