lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.[I-]
InChIKey: MPHWKCZKHPXWIV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.48, ALogP 5.91, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: IDCFPJHKTOPZHU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DLGVUWDAFXDBEG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.44, ALogP 5.78, HBA 7, HBD 1, PSA 92.1, QED 0.22
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: QUXIGJBRICTBKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 3213 nM (pChEMBL 5.489999771118164)
Descriptors: MW 416.54, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CP(=O)(O)/C=C\CN
InChIKey: FZCMREWADROMJN-RQOWECAXSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 135.1, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C
InChIKey: YYVKJSGIABNEJL-YRYQETGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 754.93, ALogP 5.67, HBA 5, HBD 7, PSA 168.21, QED 0.07
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(O)c2)cc1
InChIKey: LWUUVQNINUQAJE-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.51, ALogP 3.64, HBA 8, HBD 5, PSA 158.66, QED 0.28
Compound (SMILES): COC(=O)c1cccc([C@H](NC(=O)c2ccc(Sc3c(C)ccc4nc(N)nc(O)c34)cc2)C(=O)OC)c1
InChIKey: VUVHWNZIDMQISR-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.58, ALogP 3.81, HBA 10, HBD 3, PSA 153.73, QED 0.3
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(C(=O)O)c2)cc1
InChIKey: GIFFWSDYGJJIDU-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.52, ALogP 3.63, HBA 8, HBD 5, PSA 175.73, QED 0.25
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-WSXZXBBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: DHOAHVLHKCBDJS-BHYZAODMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 635.74, ALogP 6.38, HBA 5, HBD 4, PSA 133.83, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Oc1ccccc1)C(=O)Nc1ccccc1
InChIKey: IXVVVBIIUONGJK-MVSFAKPFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 621.72, ALogP 6.24, HBA 5, HBD 4, PSA 133.83, QED 0.1
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C/N=C(\S)N/N=C(\C)c1cnccn1
InChIKey: GLPQYBREVOHZTO-WUXMJOGZSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHOT DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.28, ALogP 0.71, HBA 4, HBD 2, PSA 62.53, QED 0.33
Compound (SMILES): Oc1cc(C2=CCNCC2)sn1
InChIKey: JBDWPOUJSQFYOM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.25, ALogP 1.23, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(C)(=O)O)C(=O)Nc1ccccc1
InChIKey: HLTKMJZXSYKWCY-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HXMCVMJQARWQIU-ZUKKLESISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: NJVQLRCYVPVJIW-IFUGPJDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibitory activity against human renin
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 866.07, ALogP 3.19, HBA 10, HBD 9, PSA 269.62, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: XOZNZPCYPMTOJI-BQKJCZQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 796.97, ALogP 3.29, HBA 9, HBD 7, PSA 216.53, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SESZAKWYMGICMQ-KPTLYYJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.11
Compound (SMILES): CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: URVFBXDOJGAXFG-QNTQQXPVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 632.7, ALogP 3.34, HBA 9, HBD 5, PSA 197.12, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(Br)c3)nc21
InChIKey: LXANAWKXDMMAQX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 476.16, ALogP 5.81, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIKey: NHNZOSYAEBEEDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2cccc(c2)OCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: ZPJNIOPWFOKSJR-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 775.94, ALogP 2.87, HBA 10, HBD 6, PSA 185.58, QED 0.17
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCOCCOCCNC1=O
InChIKey: HGRKOLDVMGOTDN-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 686.85, ALogP 2.34, HBA 10, HBD 5, PSA 165.71, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: LRKUSTGJXNLIKZ-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 820, ALogP 2.88, HBA 11, HBD 6, PSA 194.81, QED 0.16
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: DAZNPHVDUSTLGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.28, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): CCOC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PPRCMDPOMBHOSF-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 573.67, ALogP 5.2, HBA 5, HBD 4, PSA 133.83, QED 0.15
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: LGUNRSBYISSUIH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C(O)/C=C/C1CCNCC1
InChIKey: MMRMBXMGHPUYTF-OWOJBTEDSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.2, ALogP 0.63, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN)C(=O)Nc1ccccc1
InChIKey: OJHBBJNOLVTWJS-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 501.61, ALogP 4.41, HBA 4, HBD 4, PSA 121.52, QED 0.21
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.34, ALogP 2.36, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CCCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCC(=O)NCc4ccccc4OC)cc3)cc2)cc1
InChIKey: DVDGSNYVDVHFRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 881.26, ALogP 12.43, HBA 6, HBD 3, PSA 91.93, QED 0.04
Compound (SMILES): COc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCN)C(=O)CCCCCN
InChIKey: WHHLEEKPFWZJQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 610.88, ALogP 6.44, HBA 6, HBD 2, PSA 111.12, QED 0.13
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: QOSLUZXSYUGPOU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 377.28, ALogP 4.51, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: AJNZDFUREDKURT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 509.44, ALogP 4.79, HBA 7, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): N=C(N)c1ccc2sc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7s6)CC5)cc4)CC3)cc2c1
InChIKey: ALVVXKNOSDJRDJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 766.91, ALogP 3.41, HBA 10, HBD 4, PSA 199.44, QED 0.12
Compound (SMILES): N=C(N)N1CCc2sc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7c(s6)CCN(C(=N)N)C7)CC5)cc4)CC3)cc2C1
InChIKey: PODYAQNNRUPOOJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 776.95, ALogP 1.04, HBA 10, HBD 4, PSA 205.92, QED 0.19
Compound (SMILES): COc1ccc(CCCCCc2ccccc2)cc1CCN
InChIKey: QEEQDUHSBFTCGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.44, ALogP 4.15, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)/C=C/c1cccnc1)C(C)C
InChIKey: KMFNOIIFONQFKQ-MMRGLCLXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 760.94, ALogP 3.66, HBA 8, HBD 6, PSA 182.64, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MTTTXEBCEINSRT-IEUSDUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.61, ALogP 5.1, HBA 4, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cc[nH]n3)=CCC12
InChIKey: COZCGUYKODBSPO-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 336.48, ALogP 4.93, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: YKICBMAZCAFHHM-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1019.67
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cn2nc(-c3ccco3)nc12
InChIKey: WREXZRPCJAVZSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.32, ALogP 1.81, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The binding affinity at the Dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)nc(O)c23)cc1)c1cccc(O)c1
InChIKey: WWFSHECOCHXHLH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.54, ALogP 3.73, HBA 9, HBD 4, PSA 147.66, QED 0.3
Compound (SMILES): CN1CCN2c3c(O)cccc3Cc3ccccc3C2C1
InChIKey: WUHSITNVPGCMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H]ketanserin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 280.37, ALogP 2.79, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIKey: RBURTLAMOSHNGX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.27, ALogP 4.74, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN4CCCCC4)cc3)nc21
InChIKey: WQDGYGJFEUAXKW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 524.45, ALogP 5.91, HBA 7, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
InChIKey: QUAJHCSLZMRTTM-JIPXPUAJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro binding affinity against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]ghrelin as radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.58, ALogP 2.32, HBA 7, HBD 2, PSA 130.22, QED 0.4
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccc2)C1
InChIKey: QJVRZQBATRSHII-WZOMIXFGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro binding affinity against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]ghrelin as radioligand.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 609.6, ALogP 2.93, HBA 6, HBD 2, PSA 117.33, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: WBRRCYAYMJLCJK-FDISYFBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1004.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: FKZWZKJTYJYJHQ-AOEIQLFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 989.14, ALogP -1.12, HBA 12, HBD 12, PSA 365.75, QED 0.02
Compound (SMILES): COc1ccc(CCCCc2ccccc2)cc1CCN
InChIKey: JUUWKZGDGFHMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[S+]([O-])CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OZAXHGSXTCHUBZ-IEQWJIHLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 800.04, ALogP 3.17, HBA 11, HBD 6, PSA 237.79, QED 0.11
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)NC(C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1
InChIKey: GXZVQWUNJMHBNF-CGNAOQOPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.7, ALogP 2.45, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CCCCCC(CCCCC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: ONMOTCMTLVZEFR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.74, ALogP 9.15, HBA 1, HBD 2, PSA 41.13, QED 0.27
Compound (SMILES): CCCCC(CCCC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: FSEYGYCEIUCTBI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.68, ALogP 8.37, HBA 1, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1N=CC=N1
InChIKey: XHLPZHOALCXMQP-FYUNKSCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.5, ALogP 4.62, HBA 3, HBD 0, PSA 41.79, QED 0.69
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: FLKHEWXEYTUALG-KZQOYIJHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.65, ALogP 4.97, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@H](C)c1ccccc1
InChIKey: WLQQYOGZZSJJST-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.58, ALogP 5.07, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C3CCCN3Cc3ccccc3)[nH]2)c1
InChIKey: WCXOZRBCTFWPKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.57, ALogP 4.82, HBA 4, HBD 1, PSA 62.4, QED 0.59
Compound (SMILES): Nc1cc(C(=O)N2CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: CYKVQNDMYGJBHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.35, ALogP 2.2, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cn2nc(-c3cccs3)nc12
InChIKey: GQKCFPTZFMHPET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 313.39, ALogP 2.28, HBA 6, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3c(N)cc(C(=O)N4CCCC4)cn3n2)o1
InChIKey: HFXWHDXIYAZHEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.35, ALogP 2.12, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): CC(=O)C(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C
InChIKey: USRSDLOUCZONOA-BXCKNWRKSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.48, ALogP 1.66, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cscn1)C(C)C
InChIKey: YVDASKDJCJEOIG-XNKGUTECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: ZIMBKKIFKXTGQN-JGHZNUJTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 778.95, ALogP 5.81, HBA 7, HBD 5, PSA 162.41, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C
InChIKey: JMEJHSVHJMSHQZ-BSXCNSCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 784.96, ALogP 5.04, HBA 6, HBD 8, PSA 188.44, QED 0.06
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: YVUPBKZFPLNWMD-ARMFNRFLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.61, ALogP 4.36, HBA 5, HBD 1, PSA 82.97, QED 0.5
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UQKPGHBTDBFHSZ-XCRWMPKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 502.6, ALogP 5.24, HBA 4, HBD 1, PSA 70.08, QED 0.43
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1C
InChIKey: DJYCHIVFEYCSOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21
InChIKey: RBQRPADDWAFDFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.62, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.5
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CCCCCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: BOBGXJZDNAIEOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 668.75, ALogP 2.97, HBA 8, HBD 4, PSA 207.26, QED 0.11
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CCCCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: XCSSFHKGMXTPGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 654.73, ALogP 2.58, HBA 8, HBD 4, PSA 207.26, QED 0.12
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CCCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: PSVMRRUTEIHNTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 640.7, ALogP 2.19, HBA 8, HBD 4, PSA 207.26, QED 0.17
Compound (SMILES): COCCOc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: USOKNKZKSOUFRP-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.52, ALogP 5.69, HBA 7, HBD 1, PSA 119.17, QED 0.2
Compound (SMILES): CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)CC(C)C
InChIKey: DPHXBGPVOJTSQU-BLAYRMRBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.58, ALogP 1.98, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: IMZRKILMBXWZMB-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 526.67, ALogP 4.98, HBA 6, HBD 1, PSA 88.54, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: CUOCKBGSYPICBK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.45, ALogP 5.02, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1
InChIKey: FJRGXYYGEKNROP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.45, ALogP 5.02, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CP(=O)(O)C[C@H](O)CN
InChIKey: FUUPFUIGNBPCAY-SCSAIBSYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): CP(=O)(O)C[C@@H](O)CN
InChIKey: FUUPFUIGNBPCAY-BYPYZUCNSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): COc1cc2c3c(n1)C(c1ccccc1)=NCC(=O)N3CC2
InChIKey: PUBPQEOPYAXHPC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 293.33, ALogP 1.83, HBA 4, HBD 0, PSA 54.79, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: KWPSQNPDYDPKJV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.57, ALogP 7.04, HBA 1, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-JDQHOHPRSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Pepsin inhibition using synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c(C)c1
InChIKey: OQWQDRNZODZFHJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.48, ALogP 5.33, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: BXDBTPJMMUFTAP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.49, ALogP 4.89, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: RQWLRANAAJAQLD-IEUSDUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.61, ALogP 5.1, HBA 4, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(I)cc1
InChIKey: YGWDYNZZLCECCG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.32, ALogP 5.31, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCc4ccccc4C3)[nH]2)c1
InChIKey: SXSCQNHPXUWSQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 410.54, ALogP 4.04, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OFFBJGTUNGRSBT-QJFRHGNISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1227.56
Compound (SMILES): O=C(O)CCC1=CCNCC1
InChIKey: PABLEYQINSWACX-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.2, ALogP 0.77, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCCCCCC(CCCCCC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: KKSFJIPJMXAUMA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.79, ALogP 9.93, HBA 1, HBD 2, PSA 41.13, QED 0.22
Compound (SMILES): FC(F)(c1cccc(-c2ccccc2)c1)c1nnn[n-]1.[Na+]
InChIKey: JNAKYISNTCFIGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity against Protein tyrosine phosphatase-1B (PTP1B)
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 272.26, ALogP 3.01, HBA 3, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=S(=O)([O-])C(F)(F)c1cccc(-c2ccccc2)c1.[Na+]
InChIKey: PPZJYOASACPSJM-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity against Protein tyrosine phosphatase-1B (PTP1B)
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 284.28, ALogP 3.29, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: OZLHRDUBTWFTFZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 338.45, ALogP 4.72, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CC(C)N
InChIKey: QVJYLZMOZOXXCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CCN
InChIKey: KGGJBMCZLCJIHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1ccc(CCc2ccccc2)cc1CCN
InChIKey: NTQGKJUBSQNIKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.36, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC(O)CP(=O)(O)C(F)F
InChIKey: LRJYUBWOCIHSCA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 189.1, ALogP -0.2, HBA 3, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: XOHWAUMSZKEGCI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.59, ALogP 7.28, HBA 1, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: MAOUSLFXYWXHQH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.54, ALogP 6.84, HBA 1, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(Cl)cc1
InChIKey: JJKSQUPTJIKTOX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.87, ALogP 5.36, HBA 1, HBD 2, PSA 41.13, QED 0.77