lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: GXJOAUPEPJOTFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CC1
InChIKey: KUJWYGAYGZNEMX-QLTSDVKISA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.37, ALogP 6.3, HBA 5, HBD 0, PSA 58.03, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)c1ccccc1
InChIKey: XZVIJIAWKVHBTR-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 250.3, ALogP 1.43, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cncc3C)CC2)CC1
InChIKey: KBSCLJAQJYVUQQ-ZXPTYKNPSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.53, ALogP 5.61, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-HMYZUHDZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C[n+]1cc(-c2ccco2)cc(-c2c3nc(c(-c4cc(-c5ccco5)c[n+](C)c4)c4ccc([nH]4)c(-c4cc(-c5ccco5)c[n+](C)c4)c4ccc([nH]4)c(-c4cc(-c5ccco5)c[n+](C)c4)c4nc2C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: KDQUYKMMMIUNGT-DRYPWSKQSA-J
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by primer mechanism
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 943.08, ALogP 11.66, HBA 6, HBD 2, PSA 125.44, QED 0.15
Compound (SMILES): C/C=C/C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-SOFGYWHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C2/CCOC2=O)(CO)OC1=O
InChIKey: BUPJTRCQJZCMHE-HBBUZRJCSA-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 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.66, ALogP 6.5, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)CC[C@@]1(CO)CCC(=O)O1
InChIKey: WCSWZKUJOUFGOQ-QFIPXVFZSA-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 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 384.56, ALogP 5.08, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: BBURPEOWPXBPIQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.46, ALogP 4.07, HBA 4, HBD 4, PSA 81.59, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: OREZHIFSFUGLPL-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.43, ALogP 3.68, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC[C@@H]3C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: JBINZPJAULLYQM-UQKHFXBCSA-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.4, ALogP 1.32, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1
InChIKey: WIMZGKFNMKEZRM-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 4.09, HBA 4, HBD 1, PSA 78.53, QED 0.46
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)NCC#N)c1
InChIKey: GPDXFJXVSTUWRY-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 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 357.36, ALogP 2.25, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1ccc2ccccc2c1
InChIKey: JIACGEDCCCGABH-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=CN(O)CCCCCNC(=O)CCc1ccccc1
InChIKey: VLVWOOARVSTVJJ-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 278.35, ALogP 1.75, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=C(O)c1cc(C(=CCC23CC4CC(CC(C4)C2)C3)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O
InChIKey: VXKCSFZYNLXYBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV -1 Integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 517.41, ALogP 6.84, HBA 4, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): [O-][S+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[nH]1
InChIKey: HUZFPCXHCQXQNO-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.4, ALogP 4.88, HBA 5, HBD 1, PSA 73.86, QED 0.34
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: GWHOLYNFWRVFLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.5, ALogP 4.88, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O
InChIKey: CMJNCJLLBQHMPJ-CTNGQTDRSA-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 373.46, ALogP 4.25, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1
InChIKey: CLGSNEULNNWYBU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.55, HBA 4, HBD 1, PSA 68.88, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C3)cc1
InChIKey: BXZZUNDHINECCH-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.6, ALogP 2.09, HBA 9, HBD 2, PSA 148.54, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3CC2C(=O)NO)cc1
InChIKey: LTRQYQYXWUQKJZ-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 378.41, ALogP 1.02, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=CN(O)CCCCCCCC(=O)Nc1cccc2ccccc12
InChIKey: WHPUZVCVKWWYDW-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.41, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(NCc2cc(O)ccc2O)c1
InChIKey: XNBFGZOMMRVZHI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.43, ALogP 3.68, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): NCCC1CNc2ccccc21
InChIKey: ZIMNJHFFARFXNK-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 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 162.24, ALogP 1.54, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): COc1ccc2c(c1)NCC2CCN(C)C
InChIKey: LXNRROOOBKJXCF-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 220.32, ALogP 2.16, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc2C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: YQDLGZINETVNLP-GVHKZQBISA-J
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: MYZZCJKXPLJTGX-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.46, ALogP 2.02, HBA 7, HBD 2, PSA 112.74, QED 0.51
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: YVLLKRQOIRVZIR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.37, ALogP 3.79, HBA 3, HBD 2, PSA 81.99, QED 0.35
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(C)(N3CCN([C@@H](C)c4ccc(C(F)(F)F)cc4)[C@@H](C)C3)CC2)c(C)n1
InChIKey: UMOFYSFQZJYWNT-RXVVDRJESA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 517.64, ALogP 5.18, HBA 5, HBD 0, PSA 52.57, QED 0.56
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC2)CC1
InChIKey: NGPXNGHDMCPSGE-BGDIREAQSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 610.52, ALogP 6.02, HBA 6, HBD 0, PSA 70.92, QED 0.3
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-IFMALSPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: BKJMSQHOGCFRMP-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.92, ALogP 3.84, HBA 3, HBD 2, PSA 81.99, QED 0.53
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): N=C(N)c1cccc(CCC(/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BMXLIXIFYFUVHD-XSFVSMFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.59, ALogP 6.08, HBA 2, HBD 3, PSA 78.97, QED 0.21
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(O)nc3C)CC2)CC1
InChIKey: XXBAQSKVZOMDJH-ZXPTYKNPSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.53, ALogP 5.31, HBA 6, HBD 1, PSA 78.26, QED 0.38
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OC(C)(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: RYDCEMWPUOVZIA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.6, ALogP 6.99, HBA 4, HBD 0, PSA 45.14, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: QJHLCFORMVYMNZ-RRPNLBNLSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.66, ALogP 3.74, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N(CC(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1
InChIKey: LKZLTUVQBBWFAN-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 713.84, ALogP 0.36, HBA 7, HBD 5, PSA 233.2, QED 0.05
Compound (SMILES): Nc1nc(SCc2ccccc2)c2[nH]cnc2n1
InChIKey: JQMGATKUPCKDEG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.32, ALogP 2.23, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: PUNODUJDNCINSB-ISKFKSNPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.52, ALogP 4.79, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: KUOUHUKIBBTXEV-PXNSSMCTSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 571.61, ALogP 5.89, HBA 5, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: JIGSXDRQEJZDLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 375.51, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
InChIKey: MAFYDXRQMZHRCV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: KRKOLCVTGDIAEB-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.66, ALogP 4.23, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1
InChIKey: YYBOUVZNKIGKBH-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 685.83, ALogP 1.43, HBA 7, HBD 4, PSA 194.82, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OJCGTUCBGQEMMX-AWCRTANDSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 685.79, ALogP -0.63, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): CC(=O)N(CCc1c[nH]cn1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LQSYLOZZPPJYIZ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 699.82, ALogP -0.24, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: ODNJAESPMSUTAB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.68, ALogP 4.24, HBA 6, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): c1ccc(COc2[nH]cnc3ncnc2-3)cc1
InChIKey: ZZZXGPGVDJDFCJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 226.24, ALogP 1.88, HBA 4, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: JSLVJPJNFHMKGR-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.53, ALogP 3.75, HBA 3, HBD 2, PSA 81.99, QED 0.51
Compound (SMILES): COc1nc(C)c(C(=O)N2CCC(C)(N3CCN([C@@H](C)c4ccc(C(F)(F)F)cc4)[C@@H](C)C3)CC2)c(C)n1
InChIKey: BUZVRSCZMYHLGQ-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.64, ALogP 4.88, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: UHLOSEYQXUHVEQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.52, ALogP 6.65, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: ZMOPMAIWSBRIMS-PMZGJIOCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.53, ALogP 3.81, HBA 4, HBD 3, PSA 105.27, QED 0.27
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LONLTTQFSBAAKV-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 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.47, ALogP 6.06, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1
InChIKey: ILHNWXAUKUKETP-XTEPFMGCSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.68, ALogP 3.76, HBA 6, HBD 3, PSA 116.17, QED 0.32
Compound (SMILES): CCc1cccc(-c2ccc(C(=O)NC(/C=C/c3ccccc3)C(Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: HMWXVRNYPUAKEU-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.68, ALogP 6.04, HBA 4, HBD 3, PSA 105.27, QED 0.12
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C)nc3C)CC2)CC1
InChIKey: UZJSKCQFXMKARM-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 556.55, ALogP 5.31, HBA 6, HBD 0, PSA 70.92, QED 0.36
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: WVJHDQDLYDFIKS-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 422.46, ALogP 3.21, HBA 5, HBD 2, PSA 99.85, QED 0.39
Compound (SMILES): Cc1nc(N)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: MPGURQFCCSFBHA-PXNSSMCTSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.63, ALogP 4.46, HBA 6, HBD 1, PSA 78.59, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: VIFBLAKPQHTSPL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 389.54, ALogP 6.98, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CXCNKUDUMXKAFZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.45, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2OC)cc1
InChIKey: GGEKVPJEZSCVNJ-RRPNLBNLSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 540.68, ALogP 3.75, HBA 6, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccn1)C(C)(C)C)CC2
InChIKey: SWNBSXQBPQACGE-OAQYLSRUSA-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 397.52, ALogP 3.19, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): N=C(N)c1cccc(CC(CO)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: DJRCYKRRZXJXEI-XMHGGMMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 489.62, ALogP 5.3, HBA 3, HBD 4, PSA 99.2, QED 0.18
Compound (SMILES): N=C(N)c1cccc(CC(C(=O)O)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BMFFYWXKKIEIIA-XMHGGMMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.6, ALogP 5.39, HBA 3, HBD 4, PSA 116.27, QED 0.17
Compound (SMILES): CN(C)C(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: SDQYFCQKLHFFCE-LTGZKZEYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 530.67, ALogP 5.4, HBA 3, HBD 3, PSA 99.28, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC2
InChIKey: MPRLBEIUDYJANI-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 444.53, ALogP 3.63, HBA 4, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: CUMNLLPTVALULI-GDWJVWIDSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.52, ALogP 5, HBA 6, HBD 0, PSA 70.92, QED 0.38
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1
InChIKey: RHCLUWBDZMYHPR-QLTSDVKISA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 671.27, ALogP 6.52, HBA 5, HBD 0, PSA 58.03, QED 0.26
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)CC1
InChIKey: UZWDISBQLUFQNF-GNVQSUKOSA-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 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 543.51, ALogP 4.54, HBA 5, HBD 0, PSA 72.08, QED 0.23
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc[n+]([O-])c3)CC2)CC1
InChIKey: ZUXIXEZANWTFBW-COOPMVRXSA-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 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 529.48, ALogP 4.23, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1
InChIKey: HPJZLIJTRCEDRH-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CC2
InChIKey: MPRLBEIUDYJANI-QHCPKHFHSA-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 444.53, ALogP 3.63, HBA 4, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: HDLDKTIFZITSKM-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 513.42, ALogP 4.94, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)CNC1CCCCC1
InChIKey: KFLBEAYTFPCXQP-ALNAVXNJSA-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 491.68, ALogP 5.51, HBA 4, HBD 3, PSA 83.22, QED 0.45
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1
InChIKey: HPVKAZTUQJRACO-NTHJKTIXSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.65, ALogP 5.47, HBA 3, HBD 3, PSA 83.22, QED 0.52
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)Nc1ccccc1
InChIKey: WINOYNIKWSTXQD-NTHJKTIXSA-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 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.6, ALogP 5.66, HBA 3, HBD 3, PSA 83.22, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCC(=O)C(C(=O)O)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QLNSMSRGEZRMFT-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.38, ALogP 0.36, HBA 6, HBD 3, PSA 146.14, QED 0.39
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)c[n+]([O-])cc3Br)CC2)CC1
InChIKey: GBZPWPDNOXXZSC-KRUMMXJUSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 687.27, ALogP 5.76, HBA 5, HBD 0, PSA 72.08, QED 0.17
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\Oc3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIKey: YPMFIWOXCFWBQO-LLZINOMRSA-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 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 588.59, ALogP 7.26, HBA 4, HBD 0, PSA 45.14, QED 0.23
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(C)cc1
InChIKey: WARQBRAPFLKGEM-DTQAZKPQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.56, ALogP 4.12, HBA 4, HBD 3, PSA 105.27, QED 0.26
Compound (SMILES): CC1(N2CCC(Cc3ccc(Br)cc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: IUDQPETVIOJOOE-UHFFFAOYSA-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 505.5, ALogP 6.55, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-AUIJHKDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CC(=O)OCC(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LSDCEJWALDHZKK-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 531.66, ALogP 5.87, HBA 4, HBD 3, PSA 105.27, QED 0.13
Compound (SMILES): COCC(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZWTFULMWPLLWNJ-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.65, ALogP 5.95, HBA 3, HBD 3, PSA 88.2, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: YNCKRPLMVZQYLP-RRPNLBNLSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 578.65, ALogP 4.76, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: QPNICESGZANARJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.4, ALogP 3.35, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIKey: KRPBQBYIGIZESO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.45, ALogP 3.4, HBA 6, HBD 5, PSA 111.05, QED 0.37
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIKey: YJSCMXUGMNUEOB-CTNGQTDRSA-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 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCC(C(=O)O)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: WVVMPUVTVRQFRI-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 1.18, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZJBCMLOYTLDHGC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 2.47, HBA 4, HBD 4, PSA 131.86, QED 0.23
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: CIAVLFRUWVPAIL-LTKCOYKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration required to displace 0.4 nM [3H]SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulfonyl fluoride
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.59, ALogP 6.12, HBA 3, HBD 3, PSA 69.56, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration required to displace 0.4 nM [3H]SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulfonyl fluoride
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: QLLFAZLNQLLXIP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 574.68, ALogP 8.07, HBA 5, HBD 2, PSA 89.79, QED 0.19
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: ICPWQNURJPTVSL-ISLYRVAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.59, ALogP 4.97, HBA 4, HBD 3, PSA 105.27, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CC2CCC(CC2)C1
InChIKey: ZMGXXGNXVGFYCI-RJYFKFMUSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.7, ALogP 5.17, HBA 4, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccc(Br)cc1)C(C)(C)C)CC2
InChIKey: UHAYOUSNUNIKHN-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.41, ALogP 5.26, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3OC)N2C1=O
InChIKey: WXPNFNGBKKWDPD-KNQAVFIVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C#N)cc3)N2C1=O
InChIKey: APRRYVXAPDLUIH-IRLDBZIGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.47, ALogP 4.12, HBA 3, HBD 1, PSA 80.2, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C#N)cc3)N2C1=O
InChIKey: APRRYVXAPDLUIH-IFMALSPDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.47, ALogP 4.12, HBA 3, HBD 1, PSA 80.2, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: NNTUPYXNLBHBNY-RPBOFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 485.54, ALogP 3.26, HBA 5, HBD 3, PSA 128.52, QED 0.38
Compound (SMILES): Cc1cncc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: VXTNGEVCOQBVKV-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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.49, ALogP 2.89, HBA 4, HBD 2, PSA 94.88, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1)OCc1ccccc1
InChIKey: IKSAVMPIZWWMKE-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.53, ALogP 3.06, HBA 6, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc3CC2C(=O)NO)cc1
InChIKey: PNICWAPKRSLYIU-ZDGMYTEDSA-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 548.62, ALogP 2.17, HBA 8, HBD 4, PSA 163.37, QED 0.3
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(N(C)C)cc12
InChIKey: ULGCORFVBRRPKZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 490.6, ALogP 6.64, HBA 4, HBD 1, PSA 54.7, QED 0.26
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2
InChIKey: ICPHJSKVAZMKIV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.4, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCc1ccccc1)CC2
InChIKey: STHPPVLUJOUSBI-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 325.41, ALogP 3.22, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCCC[C@H]1O
InChIKey: KIXBAMWWWCWCCH-JASZKICVSA-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 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.42
Compound (SMILES): CCc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KSSPPCSVYCLKQN-URLMMPGGSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 538.71, ALogP 4.31, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O
InChIKey: OOXINTWWKKLTIQ-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)NCC#N)c1
InChIKey: LMESRJLBFMDIGZ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.82, ALogP 2.77, HBA 3, HBD 2, PSA 81.99, QED 0.76