lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc1)C[C@@H](Br)[C@@H]2N1C(=O)CCC1=O
InChIKey: KGMMOLLERJANFT-UTWUQGRESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 816.8, ALogP 9.33, HBA 8, HBD 0, PSA 98.8, QED 0.07
Compound (SMILES): COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: VZXKFUZYRHTORS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.36, ALogP 3.33, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: QMOBOOMEXBVLQJ-XJRVHGQPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.83, ALogP 7.99, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCCN3CCCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: CXBVVPSRIVMQHG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 699.3, ALogP 6.83, HBA 8, HBD 0, PSA 76.26, QED 0.09
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)cc1
InChIKey: NALJRHHJWWRDEP-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.57, ALogP 5.65, HBA 2, HBD 1, PSA 22.27, QED 0.61
Compound (SMILES): C1=C(c2ccccc2)CCN(CC[C@H]2CC[C@@H](c3c[nH]c4ccccc43)CC2)C1
InChIKey: VSQWONPJPLALKE-PEPAQOBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.57, ALogP 6.62, HBA 1, HBD 1, PSA 19.03, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PYEOTTIRNWCRHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.34, ALogP 3.33, HBA 4, HBD 3, PSA 90.39, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: AGXOYHSZGZCZCB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 328.37, ALogP 1.75, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIKey: BEBWUZDPNSCBKE-RSKMIKRQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.61, ALogP 4.81, HBA 3, HBD 0, PSA 57.2, QED 0.2
Compound (SMILES): CN(C)CC[S+]([O-])c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIKey: HTSJIVPAZSPUOX-MCOFMCJXSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.54, ALogP 0.45, HBA 5, HBD 2, PSA 92.02, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: RVWZNRWHSOBHCH-YSMMXTGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DRQGVADKIBRYTL-YSMMXTGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-ALDIRDDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: NNFUWNLENRUDHR-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 584.68, ALogP 5.62, HBA 6, HBD 4, PSA 151.28, QED 0.14
Compound (SMILES): CCCCCCN1C(=O)N(CCCCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: YKPHAYCUAMAQPA-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.72, ALogP 5.83, HBA 3, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: SFQOHOLXIBPFML-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.59, ALogP 0.84, HBA 9, HBD 1, PSA 122.53, QED 0.52
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: CKTSEYQIMGPXSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): O=C(Nc1nncs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nncs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: OQLXXEYSDKXFLY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 760.9, ALogP 5.28, HBA 11, HBD 4, PSA 173.77, QED 0.13
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nnc(C(F)(F)F)s4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PYMPNOZOVIYDGG-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 896.9, ALogP 7.31, HBA 11, HBD 4, PSA 173.77, QED 0.09
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-YVMONPNESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cn1cc([C@H]2CC[C@H](CCN3CCN(c4ccccn4)CC3)CC2)c2ccccc21
InChIKey: LACILEXWDGRNHN-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.59, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.6
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC
InChIKey: VFVKUZVSXDUHAQ-XIFFEERXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 613.72, ALogP 6.23, HBA 6, HBD 4, PSA 147.62, QED 0.12
Compound (SMILES): CCOc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: UGDBOJPMQKHDTD-XIFFEERXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 597.72, ALogP 6.62, HBA 5, HBD 4, PSA 138.39, QED 0.11
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RNQDZMJJXVOUFD-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3O)nc21
InChIKey: BUHJVZJILAOKRV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 1.45, HBA 6, HBD 2, PSA 92.91, QED 0.77
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: XONGAKBEKSACMN-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 642.76, ALogP 5.73, HBA 6, HBD 3, PSA 115.23, QED 0.18
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4cccc(C)n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PYWNSKWRILMNRI-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 656.78, ALogP 6.04, HBA 6, HBD 3, PSA 115.23, QED 0.17
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NAFWCKJKWJNABK-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 656.78, ALogP 6.04, HBA 6, HBD 3, PSA 115.23, QED 0.17
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: OYLKHGYQDBGESE-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 643.74, ALogP 5.12, HBA 7, HBD 3, PSA 128.12, QED 0.19
Compound (SMILES): CC(=O)NCCNc1cccc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)n1
InChIKey: YAYUCWJHAGHLJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.01, ALogP 5.2, HBA 7, HBD 4, PSA 108.04, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)(C)C)c2[nH]1
InChIKey: WZODXODQWQBUJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.64, ALogP 1.47, HBA 9, HBD 1, PSA 122.53, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)[nH]c(=O)n(C)c2[nH]1
InChIKey: XWRFQOUNHBNWGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.51, ALogP -0.05, HBA 8, HBD 2, PSA 133.39, QED 0.56
Compound (SMILES): C=CCCn1c(=O)n(C)c(=O)c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c21
InChIKey: SZFXVGASCZBKRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 1, HBA 9, HBD 1, PSA 122.53, QED 0.46
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](CCN4CCN(c5ccccn5)CC4)CC3)c2c1
InChIKey: IFACRBHSWWBVIG-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.55, ALogP 5.19, HBA 3, HBD 1, PSA 35.16, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1
InChIKey: MPSLLCQEAHPHNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.93, ALogP 5.66, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): CC(=O)NCCNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: ACFMMKRDPHHKDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496, ALogP 4.59, HBA 8, HBD 4, PSA 120.93, QED 0.26
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(NCCO)ncn3)sc2c1
InChIKey: LOHUYBMOZADKDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.94, ALogP 4.45, HBA 8, HBD 4, PSA 112.06, QED 0.33
Compound (SMILES): CNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: LRJOPQDEHYLGQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.92, ALogP 5.09, HBA 7, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cccnc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PFIHOIVFDOGGJU-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(Cc3ccc(OC)cc3)c2[nH]1
InChIKey: WAIYNXAKMNBIEN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 568.66, ALogP 1.48, HBA 10, HBD 1, PSA 131.76, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against wild type scytalone dehydratase (SD)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): N[C@H](CC(=O)CP(=O)(O)O)C(=O)O
InChIKey: OLCWOBHEVRCMLO-SCSAIBSYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 211.11, ALogP -1.46, HBA 4, HBD 4, PSA 137.92, QED 0.41
Compound (SMILES): Cn1cc(Cl)c(/C=C2\C(=O)Nc3ccccc32)n1
InChIKey: CWXPHBALXZAFCS-TWGQIWQCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): COc1cc(/C=C\c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: PHDDAWSHQWUPPP-SREVYHEPSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.4, ALogP 3.95, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): C[N+](C)(CCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIKey: AICFMPVLNYDBAP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.52, ALogP 3.19, HBA 3, HBD 0, PSA 57.2, QED 0.33
Compound (SMILES): CC1(C(N)C(=O)N2C(C#N)C[C@@H]3C[C@@H]32)CCCC1.O=C(O)C(F)(F)F
InChIKey: CZQXXIFXGFLQIV-DYQVDWDDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 247.34, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QLHTWDQJPOTDMV-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 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 307.43, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-NNAGEYCMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC([PH](=O)O)P(=O)(O)O
InChIKey: MLGOBIQMXWTZDY-XYOKQWHBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.29, ALogP 3.82, HBA 2, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: IJSHDRSBRXSFIG-GHRIWEEISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 394.43, ALogP 5.81, HBA 2, HBD 3, PSA 94.83, QED 0.21
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1ccccc1
InChIKey: BVONHINTCXADCU-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 708.8, ALogP 4.97, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)COCc1ccccc1
InChIKey: SFORRVNMTYAPLQ-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 708.8, ALogP 5.49, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
InChIKey: GWLFPJZWEPGKKN-CPCREDONSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 658.8, ALogP 4.4, HBA 7, HBD 4, PSA 151.93, QED 0.12
Compound (SMILES): CONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XIHPDDQEUWCFDC-GSDHBNRESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.7, ALogP 2.83, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(=O)NOCc1ccccc1
InChIKey: UXVIFOURDRZQAZ-GOTSBHOMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.59, ALogP 3.43, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O
InChIKey: CXEYVCQOOYNNRY-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 491.57, ALogP 0.49, HBA 7, HBD 3, PSA 139.9, QED 0.26
Compound (SMILES): CCNCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SFJDZTQKYPJBKY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 692.78, ALogP 6.32, HBA 8, HBD 1, PSA 85.05, QED 0.06
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SQCCCUOOWHMPBF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 692.78, ALogP 6.28, HBA 8, HBD 0, PSA 76.26, QED 0.08
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCC1
InChIKey: DPHFYUMHDPCCRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 212.3, ALogP 2.23, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): Fc1ccc2c3c1c1c(n3CCNC2)CCCC1
InChIKey: KQOKDBGMOCOKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 244.31, ALogP 2.76, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: ZZSZUFBTCXQQAJ-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.78, ALogP 7.21, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5(C)CC4CC(C)(C)C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: KASNIBWOGHVEPM-JHEJJMGCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 632.94, ALogP 9.27, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCCC4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: LZMNCWKWGHRJMH-ZVAVAYMBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 590.86, ALogP 8.24, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CC1(C(N)C(=O)N2C(C#N)C[C@@H]3C[C@@H]32)CCC1.O=C(O)C(F)(F)F
InChIKey: HFMLBSDMBARCCA-UEHGYFAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 233.31, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: XEFHBSLLSUQSHE-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.29, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)CO
InChIKey: UWJXVPCIZBZVJD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.31, ALogP 3.4, HBA 3, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2
InChIKey: MPUGQWNNSSZDQI-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity towards cyclophilin A by fluorescence
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.55, ALogP 3.97, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: RPHNQOWPQBPVGD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 674.15, ALogP 5.5, HBA 9, HBD 1, PSA 127.51, QED 0.13
Compound (SMILES): CC1(C)Cc2c(c3cccc4c3n2CCNC4)C(C)(C)C1
InChIKey: JELYUHAZPSEXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.43, ALogP 3.99, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]cnc23)cc1
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CC(=O)N3CCOCC3)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: ZBRUFDOGXNFOSD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 748.8, ALogP 5.57, HBA 9, HBD 0, PSA 102.56, QED 0.09
Compound (SMILES): CN(C)C(=O)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZFXUYSQGOKWDAS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 706.77, ALogP 5.8, HBA 8, HBD 0, PSA 93.33, QED 0.09
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: SBMHFUHIBLNLAR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 679.7, ALogP 5.8, HBA 8, HBD 1, PSA 110.32, QED 0.1
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(CC(=O)N(C)C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: QBBSJLRQRYQJOI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 701.22, ALogP 5.5, HBA 9, HBD 0, PSA 110.52, QED 0.12
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(CCN(C)C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: IZQNPOJPVTXOGP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 687.24, ALogP 5.97, HBA 9, HBD 0, PSA 93.45, QED 0.1
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: MHBVTNGVNOHGCK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.14, ALogP 5.98, HBA 7, HBD 0, PSA 73.02, QED 0.15
Compound (SMILES): CC1(C(N)C(=O)N2C(C#N)C[C@@H]3C[C@@H]32)CCCCC1.O=C(O)C(F)(F)F
InChIKey: MLUNDJDLOIQQCR-PKNMQIIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 261.37, ALogP 1.8, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1O
InChIKey: QKPILXKEMJWKBI-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.42, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4cnccn4)sc3c2)c(C)c1
InChIKey: TWUJKXGNPROXAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.48, ALogP 5.01, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)NC1CCCCCCCCCCNC1=O
InChIKey: XFGIFJUQKCBBBD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.53, ALogP 2.67, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): C=C(CN)c1ccccc1
InChIKey: OWCNPQKNIWRGLI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 133.19, ALogP 1.66, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C=C(CN)c1cccc(O)c1
InChIKey: CETFVXMZSVXOEX-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 149.19, ALogP 1.36, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C=C(CN)c1ccc(F)cc1
InChIKey: XLABCKZIWCCXNZ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 151.18, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NOJHFIBABLMWLY-KXNJDZORSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.57, ALogP 2.04, HBA 5, HBD 4, PSA 136.04, QED 0.18
Compound (SMILES): O=C1NC(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1
InChIKey: YYWLIJMJUBOMEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.32, ALogP 2.71, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C1N(Cc2ccccc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccccc1
InChIKey: VDKNGIRBKVESJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 510.57, ALogP 6.53, HBA 2, HBD 1, PSA 60.85, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C/C(=C1\C(=O)Nc2ccccc21)c1ccc(N2CCCCC2)cc1
InChIKey: DNHCCOIAADOQFR-HMMYKYKNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ncc[nH]3)sc2c1
InChIKey: AYQFVKTZNSPOMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccccc3)sc2c1
InChIKey: KJVGZVXNCCYQMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 393.9, ALogP 6.25, HBA 4, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@@H](O)C1
InChIKey: NYBWBNYARFYGIA-WMCAAGNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its affinity to Dopamine receptor D1 labelled with [3H]-SCH- 23390 in rat striatal membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCC2CCC(=O)N(C)C2)c1
InChIKey: CXUFKVCNFOSZHM-UMDOMWDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 596.86, ALogP 7.08, HBA 3, HBD 2, PSA 68.44, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: CVNRNJTZYYQYLI-DHDCSXOGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.84, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): NCCCNCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYEWZPHRHXRMCW-BWZSZYTASA-N
Target: Spermine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P52788
Assay: Inhibitory activity against spermine synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.66, ALogP -0.02, HBA 12, HBD 6, PSA 183.38, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: QBVMMOUPVGHZQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 570.63, ALogP 5.52, HBA 4, HBD 3, PSA 101.31, QED 0.22
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCCCN1CCN(C)CC1
InChIKey: ZXBPJUYRBLIWDN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.81, ALogP 7.66, HBA 6, HBD 0, PSA 46.42, QED 0.14
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: YNIKROKUPDMHIM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 625.82, ALogP 7.89, HBA 6, HBD 0, PSA 63.49, QED 0.18
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: FTZBWFGITOOILH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 557.7, ALogP 6.18, HBA 6, HBD 0, PSA 63.49, QED 0.24
Compound (SMILES): CNN1CCN(Cc2ccnc(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)c2)CC1
InChIKey: PZDYCRCZVOGOGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.08, ALogP 4.9, HBA 8, HBD 3, PSA 85.42, QED 0.32
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ncc23)cc1
InChIKey: WYGBVOBBNUHWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: BKHJHBMOHZNYEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 335.33, ALogP 3.75, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]=O)cc2)n1
InChIKey: YDKGKLBKFOIXPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Time-dependent inhibition of Trypanosoma cruzi trypanothione reductase assessed as dissociation constants for enzyme-inhibitor binding using TS2 as substrate by DTNB-coupled assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.13
Compound (SMILES): CCNCCCNCCCNCCCOP(C)(=O)O
InChIKey: YVXWTBUIUBFZPE-UHFFFAOYSA-N
Target: Diamine acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21673
Assay: Inhibitory activity against human SSAT
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.36, ALogP 0.78, HBA 5, HBD 4, PSA 82.62, QED 0.28
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCC(=O)N1CCN(C)CC1
InChIKey: BQNUUTOEFJBHRB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 523.68, ALogP 5.62, HBA 6, HBD 0, PSA 63.49, QED 0.25