lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)/C=C/[C@]1(CO)CCC(=O)O1
InChIKey: AHWQMOYOXJPUIZ-KJLVKZSNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.54, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC/C=C1\C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIKey: BFRVKJXLKYTJQG-MUOPHCJISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.67, ALogP 6.75, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2cccc(C)c2)cc1
InChIKey: JVEIHEXJFKDWES-XMHGGMMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2C)cc1
InChIKey: FMTGTQYIPPNOGJ-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)C1CCC(C2CCCCC2)CC1
InChIKey: JNGAIJYLBCTUCM-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 529.73, ALogP 5.89, HBA 4, HBD 3, PSA 105.27, QED 0.2
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: relative affinity against dopamine transporter using WIN-35428 as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(N)cc12
InChIKey: RQTCLDBPWZHQIE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 462.55, ALogP 6.16, HBA 4, HBD 2, PSA 77.48, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)c1ccccc1)CC2
InChIKey: DRSDLTFJRNRLDX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.62, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CNC(=O)CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: AKFKVWRGZGPBHW-MDVFONAFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.57, ALogP 4.94, HBA 5, HBD 1, PSA 74.24, QED 0.37
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12
InChIKey: UMSGFRIPAMHGFC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibitory concentration against cystolic phospholipase A2 alpha receptor (c-PLA2 alpha) using coumarin assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): COc1cc(Nc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ZGISSIGZMRAJDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MJRARJXURYHADR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.45, ALogP 2.1, HBA 5, HBD 3, PSA 129.07, QED 0.51
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IRLDBZIGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): Cc1cc(CN)cc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: WTEIZWRRDVIOCC-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.55, ALogP 2.95, HBA 4, HBD 3, PSA 108.01, QED 0.44
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: UHSPVUASELRRIQ-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.53, ALogP 3.8, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1
InChIKey: HPOGZLUVMBHGQK-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 390.27, ALogP 3.28, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3CC2C(=O)NO)cc1
InChIKey: ROVRDWIOAVCKAV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.42, ALogP 0.9, HBA 6, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CCCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: LCYVMIYCEGOZNC-FSRJSHLRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.55, ALogP 5.39, HBA 6, HBD 0, PSA 70.92, QED 0.26
Compound (SMILES): CN(C)CCn1cnc2ccccc21
InChIKey: VROKMVIWNLXCFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 189.26, ALogP 1.6, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3CC2C(=O)NO)cc1
InChIKey: MKTUSESWUSYVIL-RSXQAXDFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.5, ALogP 0.6, HBA 7, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIKey: YOFBHXUFTFPQDW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.2, ALogP 2.89, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1
InChIKey: DOSPQSGKPITNAV-VWNXMTODSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.49, ALogP 4.05, HBA 4, HBD 1, PSA 78.53, QED 0.49
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)s2)n1
InChIKey: WYWULSIANADMTA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.58, ALogP 2.55, HBA 8, HBD 2, PSA 112.49, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: AGYRDWGTLLSXLW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.4, ALogP 1.17, HBA 6, HBD 2, PSA 121.21, QED 0.73
Compound (SMILES): O=C(O)C(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YNCNUFDRUOIACX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ICMSWQUELAGTTR-FHWLQOOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.64, ALogP -0.02, HBA 7, HBD 4, PSA 186.28, QED 0.07
Compound (SMILES): O=C(O)C(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZKKQCCSHBYRQHR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.46, ALogP 3.17, HBA 6, HBD 1, PSA 134.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3CC2C(=O)C(=O)O)cc1
InChIKey: BMKJAROLBFYRMM-RSXQAXDFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.5, ALogP 0.75, HBA 7, HBD 3, PSA 156.1, QED 0.51
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: UOAOZROEXYBQHF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.49, ALogP 3.17, HBA 5, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RNWNGVUCFRPGIO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.48, ALogP 2.97, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CC(=O)N(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: ILFMFUQWXVIZQE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.2, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccccc1
InChIKey: HZEFDTBJXHGSJM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.35, ALogP 2.81, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: OCMHMVHZCJWLBS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.32, ALogP 2.42, HBA 3, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIKey: BAAHKTZFKMCWLC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.57, ALogP 2.2, HBA 7, HBD 2, PSA 120.85, QED 0.43
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN(C)C)C(=O)N23)cc1
InChIKey: PVVSOXWWGOZRSJ-IRLDBZIGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.5, ALogP 3.02, HBA 4, HBD 1, PSA 68.88, QED 0.65
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: PUNODUJDNCINSB-VWNXMTODSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 4.79, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIKey: CAZKDDQXONGRTE-ROUUACIJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 543.46, ALogP 6.17, HBA 4, HBD 0, PSA 39.68, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Cc4ccccc4)ccc3CC2C(=O)NO)cc1
InChIKey: UKBWLBZDMUKXSY-MBMZGMDYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 666.75, ALogP 2.71, HBA 9, HBD 4, PSA 180.44, QED 0.14
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: FDELEKDMYZLVHP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.54, ALogP 3.19, HBA 5, HBD 1, PSA 94.99, QED 0.56
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccc2ccccc2c1
InChIKey: XJJOWJIZRQKXPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone deacetylase 1 (HDAC1) of HeLa nuclear extracts
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.36, ALogP 2.59, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(I)c1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: NXANOXJKXHSANJ-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.37, ALogP 3.79, HBA 3, HBD 2, PSA 81.99, QED 0.35
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: RAWKSIKXMYXSHO-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.48, ALogP 3.19, HBA 3, HBD 2, PSA 81.99, QED 0.57
Compound (SMILES): CCOC(=O)Oc1ccc2c(c1)CN(S(=O)(=O)c1ccc(OC)cc1)C(C(=O)NO)C2
InChIKey: VZEDRBAGPXKVHL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.47, ALogP 1.85, HBA 8, HBD 2, PSA 131.47, QED 0.3
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: PVTAZXXDKDMCRE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.46, ALogP 3.36, HBA 5, HBD 1, PSA 104.89, QED 0.49
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: BLDIAFCHXVRHEP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIKey: ZQJORJBIVFLYIE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.44, ALogP 1.49, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C
InChIKey: WBDNTJSRHDSPSR-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): OC(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: RZBSYNVZZGXXQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 364.85, ALogP 2.9, HBA 5, HBD 1, PSA 52.49, QED 0.85
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: YJIVRSMVMSDVHJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.44, ALogP 1.48, HBA 7, HBD 5, PSA 114.29, QED 0.46
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1
InChIKey: FALMIRZKFPINQZ-NOZRDPDXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.5, ALogP 4.66, HBA 3, HBD 1, PSA 65.64, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: GEPDPACRTHVSTD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.49, ALogP 2.49, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: MSWCSYXARJOPRA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 1.14, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: SZYIRUNDFQOSET-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.38, ALogP 1.6, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: CAXAOIUOYPZXNV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.43, ALogP 1.27, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)s2)n1
InChIKey: ULQUQVTVRZFECE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.57, ALogP 2.7, HBA 8, HBD 1, PSA 117.53, QED 0.33
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GSLSWNSJTMLFSO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.92, ALogP 3.63, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: QJKMIJNRNRLQSS-WEVVVXLNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIKey: KWJOGUHCWTVWLM-JSOSNVBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 575.67, ALogP 4.78, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NLBSRGTVALONBM-JSOSNVBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.67, ALogP 4.78, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: GVOXTEGFAGAVLN-JSOSNVBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 531.66, ALogP 5.08, HBA 4, HBD 2, PSA 91.22, QED 0.27
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FLHCHHMYNKVLLP-XUXIUFHCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.67, ALogP -6.86, HBA 11, HBD 13, PSA 412.22, QED 0.03
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CC#Cc2cccc(C(=O)O)c2)c1
InChIKey: PQALQVYGBABOEY-ACHIHNKUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 569.66, ALogP 5, HBA 4, HBD 3, PSA 119.29, QED 0.23
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCOc2cccc(C(=O)O)c2)c1
InChIKey: YBMNVNSNGYYGDV-SMCANUKXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 575.67, ALogP 5.03, HBA 5, HBD 3, PSA 128.52, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: MCVLHAPMSVRZDH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1
InChIKey: FJVADCMHIAHBER-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.42, ALogP 0.89, HBA 5, HBD 2, PSA 99.6, QED 0.61
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIKey: ALUHGPANWKZMAA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.38, ALogP 1.31, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YJKSIUVAMOZWEF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.48, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: JQIGGADUNOGQQW-FMPXUHTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.5, ALogP 0.08, HBA 6, HBD 5, PSA 157.84, QED 0.32
Compound (SMILES): C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: OEPBAOFLMFOFDM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 478.51, ALogP 2.03, HBA 8, HBD 5, PSA 184.76, QED 0.26
Compound (SMILES): CCC(O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: WZAOXRLRCQESBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.45, ALogP 2.95, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): CC(O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: INVDAXJKYDQCMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 362.42, ALogP 2.56, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: ZMOPMAIWSBRIMS-KDBREVJYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.53, ALogP 3.81, HBA 4, HBD 3, PSA 105.27, QED 0.27
Compound (SMILES): CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DWGAKCJFXFNMID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.47, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: DHXMAFQQCCOWGL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.5, ALogP 3.03, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NO
InChIKey: ICZVHRMXNBNXEY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.72, ALogP 5.73, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)C1O
InChIKey: BKVLBBMLAVIGDR-ASPXRTSYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.52, ALogP -0.08, HBA 5, HBD 5, PSA 148.61, QED 0.3
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
InChIKey: KGEKBYNTOIYJHE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.41, ALogP 1.45, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: RDHFQPOQGDBVBN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.44, ALogP 2.46, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCC(O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: YYTBMHOKZFPJNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.46, ALogP 2.82, HBA 5, HBD 1, PSA 52.49, QED 0.82
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: WVDBZKCLVKPIHE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.48, ALogP 3.12, HBA 6, HBD 1, PSA 124.77, QED 0.56
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: GIKKFOVDJPQBSW-ZHACJKMWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.41, ALogP 2.07, HBA 4, HBD 1, PSA 91.75, QED 0.81
Compound (SMILES): CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FPIHUZAABXEZHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LUJGLEQFDNFEOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 363.5, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: KXKMUXRHSOBPJF-VIHIWDAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.58, ALogP -0.32, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCCC(C(=N)N)C2O)C1=O
InChIKey: HCCOVNMWPQQJTR-WJEHIRDRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.56, ALogP -0.72, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cccc12
InChIKey: RNMKXQYTQJNJRJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.51, ALogP 2.53, HBA 5, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): Nc1nc(=O)c2cc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
InChIKey: ODCVTOPBKJUPAR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.48, ALogP 1.85, HBA 7, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCc3ccccc3)C2=O)C1O
InChIKey: KSPYJLUHOLRXAV-NRGCRIOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.6, ALogP -0.28, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): COc1ccc(OC)c(N(C)c2ccc3nc(N)nc(N)c3n2)c1
InChIKey: IAJBBAZZECRIII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: DXFRLXFMWCJFHO-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in spectrofluorimetric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.68, ALogP 4.05, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(=O)OC[C@@]1(C)C(OC(C)=O)CC[C@]2(C)[C@H](CC(OC(C)=O)C3=CCOC3=O)[C@](C)(CO)CC[C@H]21
InChIKey: FTKABJKAMDXZIU-QDAQRLQDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 508.61, ALogP 3.12, HBA 9, HBD 1, PSA 125.43, QED 0.39
Compound (SMILES): OC(CCCN1CCN(c2ncccn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IIMKXNWBKIJTAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 3.59, HBA 5, HBD 1, PSA 52.49, QED 0.63
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: JXHRRVFVLWWLCI-NRGCRIOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.6, ALogP 0.07, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): N#CC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: PLLXGFQSUXATSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.41, ALogP 2.96, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCCC1
InChIKey: UVCYUMJOUAVORG-NQDKFOQASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 492.66, ALogP 4.93, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCC1
InChIKey: BTMCPHTWKPVWOY-BHDXLSQSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 478.64, ALogP 4.54, HBA 4, HBD 3, PSA 86.46, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
InChIKey: DNTXCPMOMVOUSI-DTXPUJKBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity evaluated at melanocortin 1 receptor (MC1R) of mouse HEK293 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): CC(=O)N(CC(=O)N(CC(=O)N(CCCCN=C(N)N)CC(=O)N(CC(N)=O)Cc1cccc2ccccc12)Cc1ccccc1)Cc1ccccc1
InChIKey: DCYJMYPHKDVHFV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity evaluated at melanocortin 1 receptor (MC1R) of mouse HEK293 cells
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 720.88, ALogP 2.61, HBA 6, HBD 3, PSA 188.73, QED 0.08
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCC1
InChIKey: VRHPIAZLQAIPJW-LBTCEWOCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 464.61, ALogP 4.15, HBA 4, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: VBUUALSHELCWMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: QAJDBICYDICFCM-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: FBHFAKDPYSBTTM-XPKGASNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.65, ALogP 0.82, HBA 7, HBD 5, PSA 174.91, QED 0.15
Compound (SMILES): OC(CCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: GJHQJZCASPURFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.37, ALogP 2, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): Nc1nc(O)c2cc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MNMMLPGKBNWPGY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.41, ALogP 1.54, HBA 8, HBD 5, PSA 184.96, QED 0.33
Compound (SMILES): OC(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: ZTPBJWUQRZTCOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.41, ALogP 2.25, HBA 5, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: YXXPZIJDDIJKDH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.49, ALogP 2.58, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: XIMLFZSNGXTRSL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.54, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC1CCCN(C(=N)N)C1
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 550.7, ALogP 0.92, HBA 7, HBD 4, PSA 174.99, QED 0.11
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)ccc(O)c21
InChIKey: NKOJGIFYIPKJDV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 482.51, ALogP 1.89, HBA 8, HBD 4, PSA 144.24, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N)cc2C)cc1
InChIKey: CTBOWFKHDQNIRW-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.7, ALogP 3.63, HBA 6, HBD 3, PSA 121.96, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N)c2C)cc1
InChIKey: DUFOELNEYUIUAV-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.7, ALogP 3.63, HBA 6, HBD 3, PSA 121.96, QED 0.3
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: VCKAFJQJFFMCQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.52, ALogP 5.35, HBA 4, HBD 1, PSA 33.73, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(O)ccc2C)cc1
InChIKey: CBTFDXNYOBORCA-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 540.68, ALogP 3.76, HBA 6, HBD 3, PSA 116.17, QED 0.32
Compound (SMILES): COc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: LTCULVKPMWAHBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.42, ALogP 2.4, HBA 6, HBD 1, PSA 61.72, QED 0.8
Compound (SMILES): CSc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: UOPZCHLWGQQVGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.49, ALogP 3.11, HBA 6, HBD 1, PSA 52.49, QED 0.58