lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: IDRPTFDKPPCPBD-FQLPYIGMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.68, ALogP 4.27, HBA 5, HBD 4, PSA 129.39, QED 0.22
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
InChIKey: KXLSGKXEVCCJPU-BPXGVECKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 612.77, ALogP 3.04, HBA 7, HBD 5, PSA 171.38, QED 0.16
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: QNGYWQRQPRVOHS-BELIEFIBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.71, ALogP 3.09, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-YZLQMOBTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): CCN(CC)CCCCSc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: RIQDQOLVJKPUKG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The mixed type inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.99, ALogP 6.26, HBA 4, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: GDBQQVLCIARPGH-IXDOHACOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C=O)CC(C)C)C(C)C
InChIKey: AINHJKSUELDCPL-AQNXPRMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.52, ALogP 1.6, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UKSDCYKIMFFIGY-WTIAFYNJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.59, ALogP 2.48, HBA 4, HBD 4, PSA 120.16, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: FHXJUTPJUFGFBB-QHAWAJNXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.55, ALogP 1.99, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: DYBCZSIHZLWHTQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.27, ALogP 4.62, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12
InChIKey: LLMCWSJMTWWINZ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.33, ALogP 4.75, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): NS(=O)(=O)OC1CCCCC1
InChIKey: JWOSTXBESVWMJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 179.24, ALogP 0.54, HBA 3, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): NS(=O)(=O)OC1CCCC1
InChIKey: QWODOYQWTQYIQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.21, ALogP 0.15, HBA 3, HBD 1, PSA 69.39, QED 0.63
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-SWRBISBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C
InChIKey: JTXCFPRXXXJTRO-VTYCOLDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 518.65, ALogP -0.93, HBA 8, HBD 6, PSA 175.32, QED 0.14
Compound (SMILES): CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: PJIBLJQAPRUBQT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.99, ALogP 6.36, HBA 4, HBD 1, PSA 37.39, QED 0.31
Compound (SMILES): CCN(CC)CCCCC(C)Nc1c2ccccc2nc2cc(Cl)ccc12
InChIKey: DVJVBCFTKCFSOM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.97, ALogP 6.35, HBA 3, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): CCN(CC)CCSc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: SYCBXRHCSSYSTA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The mixed type inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots and Cornish-Bowdwn plots.
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 374.94, ALogP 5.48, HBA 4, HBD 0, PSA 25.36, QED 0.4
Compound (SMILES): c1nc(CC2CCCNC2)c[nH]1
InChIKey: KPAJJCMZSUJZLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-MQDDAKQZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): c1nc(CCC2CCNCC2)c[nH]1
InChIKey: XSOYKCANSOSZRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1nc(C2CCNCC2)c[nH]1
InChIKey: NNDJCSXUAYKMAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ZDIUZSHKJGXBIC-SDHSZQHLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.62, ALogP 3.39, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-FGTMMUONSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): NS(=O)(=O)OCCCCl
InChIKey: UKDMPBWGULHLIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 173.62, ALogP -0.16, HBA 3, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): COc1ccc(CNCc2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: XZYFKDFGRRSBKH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8433.35 nM (pChEMBL 5.070000171661377)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1629.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 14190.58 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OCZKLINSAMKTBK-PWDRBQJJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.44, ALogP 1.14, HBA 7, HBD 2, PSA 117.53, QED 0.39
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIKey: JNFGHQMVUPZSHL-XPWALMASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.65, ALogP 2.67, HBA 6, HBD 4, PSA 139.62, QED 0.21
Compound (SMILES): COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: AMZSGYBDOGWXLW-RYUDHWBXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.37, ALogP 1.49, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: XFJCGEMSBATLKB-STQMWFEESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.37, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CSCCC(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(CCSC)C(=O)O
InChIKey: QCXMKACQWGLSMU-JKXUJLOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 680.84, ALogP 2.21, HBA 10, HBD 4, PSA 174.14, QED 0.15
Compound (SMILES): COc1cc2nc(-c3cccc(S(C)(=O)=O)c3)cc(O)c2cc1-c1cnco1
InChIKey: JUGYBDYFATVQOV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.42, ALogP 3.67, HBA 7, HBD 1, PSA 102.52, QED 0.56
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-BJPQZVBLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): O=C1CSC(c2c(F)cccc2F)N1c1ccc(Br)cn1
InChIKey: LBRDMVUKHABDGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.21, ALogP 3.9, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c12
InChIKey: GLZCFQBZWMFBMI-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): c1ccc(-n2cnc3cnccc32)cc1
InChIKey: CTOGPLXHZSSJBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ICGWRCQHSKESFC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC1CC1
InChIKey: ZGFXSRVXZARDSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 425.31, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCCc2cc(O)ccc2C1
InChIKey: JZURDOJGJVJIIC-IZZDOVSWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.56, ALogP 5.17, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CC[C@H]21
InChIKey: XFJSSDHKIXXJLM-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to Dopamine receptor D2 in rat striatal membranes using D2 antagonist [3H]spiperone
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): CCCCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: KTYADSSNJMMACA-NHTMILBNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin (MMP-3)
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 475.67, ALogP 5.12, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MGAQOPOKKIOCCX-MJZABRMRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)/C=C\C(=O)O
InChIKey: DCYCTJHIVKKTOP-IBPBTGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 0.89, HBA 4, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: SMVXLOMVFFIDPP-DFBJGRDBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.58, ALogP 4.67, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C
InChIKey: AUJXLBOHYWTPFV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 1101.28
Compound (SMILES): CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(Cc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIKey: JRMALWSMSWLAHG-MRFXAFHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 712.8, ALogP 3.19, HBA 8, HBD 4, PSA 174.14, QED 0.11
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(C(=O)O)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-XFQWXJFMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): COc1cc2nc(-c3cccc(C(=O)O)c3)cc(O)c2cc1-c1cnco1
InChIKey: HHMPGPACLTXUHI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.34, ALogP 3.97, HBA 6, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C(C)C
InChIKey: QELXMQBAJZYDNB-DLBZAZTESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.44, ALogP 2.67, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2cc(Cl)cc(Cl)c12
InChIKey: HQKJAPNOOSHIBL-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.06, ALogP 5.67, HBA 2, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(CO)cc(Cl)cc12
InChIKey: DUOBHYYPJLHJLP-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.64, ALogP 4.51, HBA 3, HBD 2, PSA 70.42, QED 0.69
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: GHPMKTBCZBRPDD-TZRRMPRUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.69, ALogP 3.66, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccncc1
InChIKey: FQOVHYLLSGHMGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: IDXZDBCBHDIQIY-ZLNRFVROSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.66, ALogP 3.36, HBA 6, HBD 3, PSA 122.83, QED 0.33
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OCRYOIOCRYLNFJ-CYXNTTPDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.65, ALogP 3.78, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2=O)cc1
InChIKey: LSAYXMOAGAKDGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.43, ALogP 2.18, HBA 5, HBD 0, PSA 82.23, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2)cc1
InChIKey: SOUXBBPEHMKGLV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 2.65, HBA 5, HBD 0, PSA 65.16, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: TZYWCYJVHRLUCT-ZLNRFVROSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-WJVNUPORSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: GXRRUQLDYCLSSI-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.59, ALogP 4.35, HBA 5, HBD 0, PSA 82.23, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: BJHMYZYTJBIHAQ-PUHATCMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin (MMP-3)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.66, ALogP 3.67, HBA 5, HBD 5, PSA 133.55, QED 0.21
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(Br)c3)cc(O)c2cc1-c1cnco1
InChIKey: GLXOVZZBXQWVJI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.26, ALogP 5.34, HBA 5, HBD 1, PSA 68.38, QED 0.49
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@@H](Cl)C(=O)O
InChIKey: PLYZXLXZNMQAAU-DZSWIPIPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 226.57, ALogP -1.03, HBA 4, HBD 4, PSA 132.13, QED 0.44
Compound (SMILES): COc1cc2nc(C)cc(O)c2cc1-c1cnco1
InChIKey: IGZXHYWQSPJHIJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.26, ALogP 2.91, HBA 5, HBD 1, PSA 68.38, QED 0.76
Compound (SMILES): Cc1cc(Cl)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: DGNPBMMKWKJHTC-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): CN(CCc1ccc(O)cc1)Cc1ccccc1C(=O)NCCCCc1ccccc1
InChIKey: CVJSRKUSEDZMDT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CO.Nc1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIKey: IKWUDVNLHHVBGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 371.26, ALogP 4.93, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): COc1cc2nc(-c3ccccn3)cc(O)c2cc1-c1cnco1
InChIKey: RBQHOZYMYZNROB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): O=Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: RAYKWSXEKZURTM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: QSYNMGQKALWUKE-HJNYFJLDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin (MMP-3)
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.62, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: GWZMHEYDUOAMNJ-AFDUHFSSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.52, ALogP 2.16, HBA 7, HBD 2, PSA 117.53, QED 0.34
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: YBRVBUDXSMPLGQ-YPFLROGLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.5, ALogP 3.06, HBA 7, HBD 2, PSA 117.53, QED 0.5
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-UHWBUFEVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-OMYAATJGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: AWPBSKGASHYAHG-AFDUHFSSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 439.54, ALogP 0.4, HBA 8, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: UBBBKPVDKLDZNE-AXVPLRHPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.54, ALogP 2.71, HBA 7, HBD 2, PSA 117.53, QED 0.32
Compound (SMILES): O=Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: ANWNECNSXDZRMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): O=Cc1ccccc1-n1cnc2ccccc21
InChIKey: UMJJTNDJRJKBES-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1cccc2c1ncn2-c1ccccc1
InChIKey: VCSQGPVDHUVAMD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc2c1ncn2-c1ccccc1
InChIKey: QLGIEZNRHCJAAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): COc1cc2nccc(O)c2cc1-c1cnco1
InChIKey: QRPDFXSUPHCKKU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 242.23, ALogP 2.6, HBA 5, HBD 1, PSA 68.38, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccncc3)cc(O)c2cc1-c1cnco1
InChIKey: OXVBUKPXBQSJJZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 615.84, ALogP 4.16, HBA 7, HBD 3, PSA 148.06, QED 0.32
Compound (SMILES): COC(=O)C1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-XOBNHNQQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1C=O
InChIKey: WTVHSLUOAOXLAF-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 332.35, ALogP 3.11, HBA 6, HBD 0, PSA 63.22, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: QHPXHLIPOOUIKK-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 603.72, ALogP 2.89, HBA 7, HBD 6, PSA 171.88, QED 0.16
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)CC(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KILJUGHZWYLWPT-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUDBVBLUURDAMX-CTBJKRMSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.52, ALogP 0.82, HBA 8, HBD 2, PSA 120.77, QED 0.35
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2c(N)nc(N)nc2N)cc1C(C)(C)C
InChIKey: HUVWDHPIQDZITF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 357.5, ALogP 3.42, HBA 6, HBD 3, PSA 113.07, QED 0.78
Compound (SMILES): O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: GPLRECXXBJTJRJ-FFAHCDIZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.49, ALogP 2.58, HBA 8, HBD 2, PSA 130.42, QED 0.4
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2N)cc(OC)c1OC
InChIKey: WNEVLCULMWGEHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 0.84, HBA 8, HBD 3, PSA 131.53, QED 0.74
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-KBNZVFGVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): Nc1nc2ccccc2n1-c1ccccc1
InChIKey: LUEQIDSEGWXUMD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.67
Compound (SMILES): COc1cc2nc(-c3cccnc3)cc(O)c2cc1-c1cnco1
InChIKey: NXRKBEGAEKWHDY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-BEQMOXJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2C(C)C)cc(OC)c1OC
InChIKey: FHZLEVIYCGZFDY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.4, ALogP 2.38, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: PJCOYSVLNFEHHI-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 320.34, ALogP 3.01, HBA 6, HBD 1, PSA 66.38, QED 0.85
Compound (SMILES): COc1ccc(Oc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: OJRSPUQFMNDPAN-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.31, ALogP 3.22, HBA 6, HBD 1, PSA 66.38, QED 0.88
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: BUOKQWSUTKFXOW-NLKUQUHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.5, ALogP 2.31, HBA 8, HBD 2, PSA 130.42, QED 0.51
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FIAWLFURFKPROF-RHTHQAGFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.52, ALogP 2.31, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S1(=O)=O)Nc1nccs1
InChIKey: FEESVQMWSQCTLV-PWGHIRGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 674.78, ALogP 1.66, HBA 12, HBD 4, PSA 183.52, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: YOAVWEGYPJRGCF-FGTMMUONSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.53, ALogP 1.8, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: GBLNUGKCHFQMMO-ZLNRFVROSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 2.67, HBA 6, HBD 4, PSA 139.62, QED 0.21
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-TVGQLCNQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-AWQJKBAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): N#Cc1ccc(Cn2cncc2C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: PYGSHYQAJSQYLX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.87, ALogP 2.95, HBA 5, HBD 0, PSA 82.23, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2=O)c1C
InChIKey: JIBVFKRNXAJERA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.5, ALogP 3.27, HBA 5, HBD 0, PSA 65.16, QED 0.66
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CNC1CCCc2cc(O)ccc2C1
InChIKey: PUNPFCAHQRJZHQ-IZZDOVSWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.59, ALogP 5.26, HBA 3, HBD 3, PSA 61.36, QED 0.33