lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S+]([O-])c1ccc(F)cc1)NS(C)(=O)=O
InChIKey: WXOMYWCKSSDBHF-OTSXENPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 692.92, ALogP 2.73, HBA 7, HBD 4, PSA 150.9, QED 0.24
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cnccn1)[C@@H](O)C(C)(C)O2
InChIKey: KLVRLMUZFVRPQR-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 1.68, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): N[C@@H](CCNCc1ccccc1OCc1ccccc1)C(=O)N1CCCCC1
InChIKey: DBFUBXPSMBLOSK-NRFANRHFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 381.52, ALogP 3.09, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(CCC(=O)O)sc2-c2ccc(F)cc2)cc1
InChIKey: PJWORAPVEXCBGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.48, ALogP 4.64, HBA 4, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: XKQLUCFFPBAFKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.33, ALogP 2.58, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O
InChIKey: NGMZSXZBZNXBGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 258.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1Cl)[C@@H](O)C(C)(C)O2
InChIKey: GYBCVZXYBAZGDD-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 391.83, ALogP 3.68, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2
InChIKey: GPONHWSDHNCYFZ-TYZXPVIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 2193.5 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.32, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): O=C1N(Cc2ccc3c[nH]nc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2c[nH]nc2c1
InChIKey: PPZYUYUJMYWIHM-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 586.7, ALogP 4.82, HBA 5, HBD 4, PSA 121.37, QED 0.2
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccccc3)cc21
InChIKey: UDQBUNAWWBVGKZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.6, ALogP 6.06, HBA 6, HBD 0, PSA 60.13, QED 0.29
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(Cc3ccccc3)cc21
InChIKey: XDLNFQBFRRNHGN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.63, ALogP 5.98, HBA 6, HBD 0, PSA 60.13, QED 0.28
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(Br)cc21
InChIKey: GDSVFPUQJCPMNA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.4, ALogP 5.15, HBA 6, HBD 0, PSA 60.13, QED 0.37
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1cn(C(=O)N2CCOCC2)c2ccccc12
InChIKey: GRBYRCSMUUBCBX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 458.54, ALogP 4.16, HBA 7, HBD 0, PSA 69.36, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIKey: XQPALJPKMLBASC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.4, ALogP 4.42, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): Cc1sc(C)c2c1CCCc1ncn(C)c1-2
InChIKey: VKRDNTSVDLMMFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=Nc1ccccc1
InChIKey: NLRKCXQQSUWLCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 107.11, ALogP 2.08, HBA 2, HBD 0, PSA 29.43, QED 0.5
Compound (SMILES): NNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: FAYZFXYNZAPSSY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.56, ALogP 5.1, HBA 7, HBD 2, PSA 94.94, QED 0.16
Compound (SMILES): COC(=O)ON(C(=O)OC)S(C)(=O)=O
InChIKey: FLLCNLOTSVVXNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 227.19, ALogP -0.29, HBA 7, HBD 0, PSA 99.21, QED 0.45
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@@H](O)C(C)(C)O2
InChIKey: KMBXNPJEKNKOQQ-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.84, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](O)C(C)(C)O2
InChIKey: MKZLNLDWNBISMJ-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 373.84, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CN(C)C(=O)Cn1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: AGOMXNDZHSMSMU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 524.62, ALogP 5.76, HBA 6, HBD 0, PSA 60.13, QED 0.27
Compound (SMILES): NCCn1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: OIKXOZGBRJFYGL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.58, ALogP 5.63, HBA 6, HBD 1, PSA 65.84, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)N(O)c1ccccc1
InChIKey: GIRGWRZFFZOIBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 249.29, ALogP 2.27, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ZYJUTIWIZNCFCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 321.35, ALogP 2.97, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JDMVQQSVUFQLJV-KRQFVHPKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.25, ALogP 2.42, HBA 7, HBD 3, PSA 92.43, QED 0.53
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCC1
InChIKey: FTIPYTODMKUPGF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 301.35, ALogP 3.66, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCC2)cc1
InChIKey: FQBGTANVOKCHQY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCCC1
InChIKey: NZIZWCBUQNNCKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1ccc(N)cc1)C1(O)CCCCC1
InChIKey: JCGKDKLOBKOKQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.4, ALogP 2.61, HBA 3, HBD 2, PSA 49.49, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: NNBAMFOWJQFHIQ-HHIXDIKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 708.99, ALogP 4.73, HBA 7, HBD 4, PSA 127.84, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: YLHWBQKQACUIES-HHIXDIKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 740.99, ALogP 3.42, HBA 8, HBD 4, PSA 161.98, QED 0.21
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1cccc2cccnc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: DHFIBAHBWAOLNZ-AEAWEUCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 705.92, ALogP 3.4, HBA 8, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UJIMFKSBLFMXCG-CCZNUBNBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 676.88, ALogP 2.3, HBA 8, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2
InChIKey: DUZUWJBAONJCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.23, ALogP 4.11, HBA 3, HBD 2, PSA 63.35, QED 0.7
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(Oc3ccc(F)cc3)cc21
InChIKey: WDFLVZOGBMHALR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.59, ALogP 6.32, HBA 7, HBD 0, PSA 69.36, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1
InChIKey: YMOAQWGMJDGOCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.73, ALogP 3.98, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIKey: KZMOFWIRXNQJET-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3)
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): O=C(O)CCn1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: NEKJJSVYRIAWEI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.58, ALogP 6.14, HBA 6, HBD 1, PSA 77.12, QED 0.27
Compound (SMILES): CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIKey: YUTGLCAFRPAGFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: UEIIUHMWGABPPS-CYNCVGHESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 745, ALogP 2.73, HBA 9, HBD 4, PSA 161.98, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F
InChIKey: HJFZZDLQFWVWFW-KCCNJYLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 794.98, ALogP 4.41, HBA 9, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: QLJODMDSTUBWDW-YPQFMRJXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was evaluated for Inhibition of rat hepatic microsomal HMG-CoA reductase.
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): CCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: CJCIXXWUTZAVFY-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.68, ALogP 1.93, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: CVKKUZMEEKVVIR-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.16
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCc2ccccc2)C1
InChIKey: YFVWMZPXLOIKJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.47, ALogP 3.66, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): C=C(C(=O)N[C@H](C)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)O
InChIKey: YSNHBWVMFLUMDG-SLUAAKMXSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibitory concentration required against protein phosphatase 1 using pNPP assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 614.74, ALogP 2.26, HBA 7, HBD 5, PSA 188.36, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1CC(=O)N2
InChIKey: YAKJZHVHEIOVIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.34, ALogP 3.35, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3c2CCCC3)cc1
InChIKey: IUHGRNNHNNIMFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.52, ALogP 5.36, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccccc2)cc1
InChIKey: MSBASIVDVWMLRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.43, ALogP 4.49, HBA 3, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F
InChIKey: GCXUQJZQTKASDY-GQQCNCLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 730.85, ALogP 2.85, HBA 8, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc12)NS(C)(=O)=O
InChIKey: QDNTXUZUWFKCPF-HAYFFOTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 745.99, ALogP 2.13, HBA 10, HBD 4, PSA 174.87, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc12)NC(=O)C(F)(F)F
InChIKey: GPEVFYOHNNRULA-IFZRAKSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 763.9, ALogP 3.25, HBA 9, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1cccc2cccnc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: CBVONKNRKVRZIS-HLCMLFPZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 709.94, ALogP 2.71, HBA 9, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)C
InChIKey: JYCRZVGDFQMBST-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: PINWIINHJNCKPZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.65, ALogP 5.32, HBA 7, HBD 0, PSA 77.2, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F
InChIKey: YADWMKZCMFVWHR-AIFBBKAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 762.92, ALogP 3.86, HBA 8, HBD 4, PSA 144.91, QED 0.22
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: HSMOPCIGLSCZAN-LQLDJECCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 708.95, ALogP 3.32, HBA 8, HBD 4, PSA 144.91, QED 0.22
Compound (SMILES): O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.15, ALogP -0.12, HBA 5, HBD 5, PSA 152.59, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GOCPJDFITTZNCO-YVLZZHOMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.28, ALogP 2.29, HBA 7, HBD 3, PSA 92.43, QED 0.51
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1cn(CCO)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: MSJKJRQWFYHPIY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.57, ALogP 5.66, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIKey: BIGRANHUKHSGPF-POFSUORWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.28, ALogP 2.43, HBA 8, HBD 3, PSA 101.66, QED 0.49
Compound (SMILES): Cc1sc(C)c2c1CCCc1c(CN(C)C)n[nH]c1-2
InChIKey: YFWYMQYCMBRLGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 275.42, ALogP 3.31, HBA 3, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): COc1cc(CNC(=O)CCCCC=C(C)C)ccc1O
InChIKey: WXTIJQRVQDXFGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 291.39, ALogP 3.54, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IQYYZQHLJFWTTR-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 639.76, ALogP 2.7, HBA 7, HBD 5, PSA 179.64, QED 0.15
Compound (SMILES): CN(C)CC(c1ccc(Cl)c(Cl)c1)C1(O)CCCCC1
InChIKey: HQDDGGHOUMUWTG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 316.27, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCC2)c1
InChIKey: YDYSLQRCUQCVJN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: HDNBCXYCBKIQMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.2, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C[C@H](O)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: OFKDXERWJCPSAE-VIFPVBQESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.08, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1
InChIKey: JDMFQXLAGLWHOH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RBIFBTIDJIGIJH-POFSUORWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.26, ALogP 2.29, HBA 8, HBD 3, PSA 116.22, QED 0.5
Compound (SMILES): Cn1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: YXWKZAKAEWLLRT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.54, ALogP 6.21, HBA 5, HBD 0, PSA 39.82, QED 0.3
Compound (SMILES): CCNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: QPWOTDDZOUJRGM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.59, ALogP 6.25, HBA 6, HBD 1, PSA 68.92, QED 0.28
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIKey: LPBZOVMAJWYNPJ-HQFMBDCXSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.95
Compound (SMILES): O=C1N(Cc2ccc3ncoc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ncoc2c1
InChIKey: NJYWHSGPVOPLEL-LQKJHIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 588.66, ALogP 5.35, HBA 7, HBD 2, PSA 116.07, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1
InChIKey: NNDLCXNIMGREEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.27, ALogP 3.47, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN
InChIKey: VVMIHZHLNJMAQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.49, ALogP 2.94, HBA 4, HBD 2, PSA 73.58, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: YKTNGJFMMFMSNS-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 618.74, ALogP 2.65, HBA 7, HBD 5, PSA 175.98, QED 0.18
Compound (SMILES): O=C(CC(C(=O)O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: UKUPGIQPUKVYDP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 323.18, ALogP 4.43, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: OFKDXERWJCPSAE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Compound was evaluated for inhibition of rat liver KYN 3-OHase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.08, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4F)CC3)[C@@H]1CO2
InChIKey: KOMMMRWKUHRBSF-NMDKTAKLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): NC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: SXCBKQVIUOYLFM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.54, ALogP 5.6, HBA 6, HBD 1, PSA 82.91, QED 0.34
Compound (SMILES): C=C(C(=O)N[C@H](C)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O)C(=O)O
InChIKey: PQPPEZLAWWSUSR-DMHAQPEKSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 656.78, ALogP 2.43, HBA 7, HBD 5, PSA 191.44, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O)C(=O)O
InChIKey: NEZLKUORZKVIDX-GJDRZGEXSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibitory concentration required against protein phosphatase 1 using pNPP assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 769.94, ALogP 2.97, HBA 8, HBD 6, PSA 220.54, QED 0.07
Compound (SMILES): Nc1nc2ccc(CN3C(=O)N(Cc4ccc5nc(N)oc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc2o1
InChIKey: MCZPUJMGYKWSIX-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 618.69, ALogP 4.52, HBA 9, HBD 4, PSA 168.11, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc3nc(O)oc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2nc(O)oc2c1
InChIKey: FZVFAVNAEOSRRU-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 620.66, ALogP 4.76, HBA 9, HBD 4, PSA 156.53, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc3[nH]nnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]nnc2c1
InChIKey: ZFONAWOOOSRORK-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 588.67, ALogP 3.61, HBA 7, HBD 4, PSA 147.15, QED 0.21
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: RECMLZUYXVOJLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.51, ALogP 5.95, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCCC1
InChIKey: GFRHLCDSWKISNK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.42, ALogP 4.39, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCC1
InChIKey: DKRADRFWWFBJKU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.39, ALogP 4, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1
InChIKey: OKMGGPIYQLLQFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.73, ALogP 3.98, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc(CC(=O)OC/C(=C\COCc2ccccc2)COC(C)=O)ccc1O
InChIKey: WHHHPGQYADCPQJ-JMIUGGIZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 414.45, ALogP 3.19, HBA 7, HBD 1, PSA 91.29, QED 0.34
Compound (SMILES): COc1cc(CC(=O)OCC(COCc2ccccc2)COC(C)=O)ccc1O
InChIKey: YSTGEKZPNGKOAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.44, ALogP 2.88, HBA 7, HBD 1, PSA 91.29, QED 0.58
Compound (SMILES): N[C@@H](CCNc1ncccc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIKey: YITLXTODFKLRMW-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 307.35, ALogP 1.13, HBA 6, HBD 2, PSA 114.39, QED 0.6
Compound (SMILES): N[C@@H](CCNC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIKey: DSAHVRCVGFDDJN-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 289.38, ALogP 1.15, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): CC(=O)NCC[C@H](N)C(=O)N1CCCCC1
InChIKey: BYROUKQPEFFCAK-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 227.31, ALogP -0.15, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): N[C@@H](CCNc1ccccc1)C(=O)N1CCCCC1
InChIKey: ZENZQBSEGSAEED-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 261.37, ALogP 1.83, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: YGUVFPOGHIKVPP-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 510.59, ALogP 6.2, HBA 6, HBD 0, PSA 60.13, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(O)cc4)CC3)[C@@H]1CO2
InChIKey: VMLJCXYBTLCGDU-FHYDSMICSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.58, ALogP 3.24, HBA 8, HBD 1, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2
InChIKey: BSOFNSGMVOMVLM-MWXPQOEXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3c[nH]cn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: ZTMDGDHDXPIEIO-VXKWHMMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.15, QED 0.41
Compound (SMILES): NCC[C@H](NCc1ccccc1)C(=O)N1CCCCC1
InChIKey: KKKYQQPCVXNMJV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 275.4, ALogP 1.51, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): NCC[C@H](N=C(N)N)C(=O)N1CCCCC1
InChIKey: GZARBUXJNLDHFQ-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 227.31, ALogP -1.01, HBA 3, HBD 3, PSA 110.73, QED 0.42
Compound (SMILES): NC(N)=NCC[C@H](N)C(=O)N1CCCCC1
InChIKey: QKNZZHHRLYHBSF-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 227.31, ALogP -1.01, HBA 3, HBD 3, PSA 110.73, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: BFMPUFFBVZOFNK-ARFYTHITSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.56, ALogP 3.97, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1
InChIKey: MYCAUYAHMJYCCG-SEIZEGDVSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.6, ALogP 4.15, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CN(C)CCO/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: IKUVLHPTCPSEIE-ZWWQSBRASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 596.73, ALogP 6.3, HBA 8, HBD 0, PSA 67.89, QED 0.12
Compound (SMILES): COc1cc(CC(=O)NCC(COC(C)=O)OCc2ccccc2)ccc1O
InChIKey: KIDNLFYWFARMJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.21, HBA 6, HBD 2, PSA 94.09, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: XHZYYJIRPPAMPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 427.3, ALogP 5.35, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-VPMXTDFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCC(C)N1Cc2c(nc3ccccc3c2-c2ccccc2)C1=O
InChIKey: WEEAJLJMULCXJN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.66, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIKey: MMDIKOPVRPYPJW-ROTHAIHRSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.62, ALogP 3.05, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): O=C(O)CNC(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: QYQLNIMXEAWVMK-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 540.58, ALogP 5.31, HBA 7, HBD 2, PSA 106.22, QED 0.28
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1
InChIKey: MILILGJHFMDHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.28, ALogP 4.35, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: FDMHWATUIRUWOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.31, ALogP 3.64, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O
InChIKey: QMTRPEYMFKONLX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347, ALogP 0.89, HBA 4, HBD 5, PSA 139.98, QED 0.51