lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIKey: BSFZNSGCHHTBRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.66, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YQBDDKXLWVVVHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.73, ALogP 5.31, HBA 4, HBD 0, PSA 57.69, QED 0.36
Compound (SMILES): COC(=O)C1=C(c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)CCC1
InChIKey: QYXVQOJEDOEPSR-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 3.96, HBA 6, HBD 2, PSA 104.11, QED 0.68
Compound (SMILES): O=C(Nc1ccc(CC(C(=O)O)c2cccc(NC(=O)C3CCCCC3)c2)cc1)c1c(Cl)cccc1Cl
InChIKey: LLGMUARWMWIJML-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.46, ALogP 7.18, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: QLEPVYXTIMUWHF-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 627.61, ALogP 8.48, HBA 4, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)ccc1OC(C)C
InChIKey: QFKSUZWCKIXRSF-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 627.61, ALogP 8.48, HBA 4, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): COc1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc(N(CC(C)C)C(=O)C(C)(C)C)c1OC
InChIKey: GPOUYFYDHFZLAM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 629.58, ALogP 7.71, HBA 5, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XYYNLEJRRLRZEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 524.63, ALogP 6.66, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: JTMDMPALVWHPNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.48, ALogP 7.14, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CN(C(=O)c1ccncc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: VLRVMMFOZMLPTD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.56, ALogP 4.84, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccccc1F)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: AQSZXJNAEASUOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.59, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CC(C)CN(C(=O)c1cccs1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: YWCBZRPSFKBFBQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 595.55, ALogP 8.02, HBA 4, HBD 2, PSA 86.71, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N(CC(C)C)c2cccc(C(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)c2)cc1
InChIKey: SJYZPJGBMJDYNR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 619.55, ALogP 7.97, HBA 4, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(=O)N(C)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WKSITDKVPYKIGT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.68, ALogP 5.4, HBA 5, HBD 0, PSA 51.24, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HYIPAFGYQGEMML-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.66, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N(C1CC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LHMMMGAFFFXLDU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 497.64, ALogP 5.81, HBA 4, HBD 0, PSA 66.69, QED 0.26
Compound (SMILES): CC(C)CN(C(=O)C1CCCCC1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: FZQOZKVAFGCHRB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 595.57, ALogP 8.23, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: VCGPLRYYPFNQSB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.64, ALogP 5.64, HBA 3, HBD 0, PSA 47.34, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Competitive inhibition of PIM2 in presence of ATP
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RXHQMKRGTPDDSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 430.57, ALogP 5.58, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CN(C(=O)Cc1cccc(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: GCABBJYAUDBBBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.59, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COC(=O)C1CCCCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: JMJNMHIWCLYGCL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 420.51, ALogP 4.3, HBA 6, HBD 2, PSA 104.11, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PMAWRBZYVJKKCD-JQKAUZOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against beta-secretase 1 (BACE1)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 880.91, ALogP -3.83, HBA 13, HBD 13, PSA 399.15, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DSVYOEPSJURYHQ-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against beta-secretase 1 (BACE1)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 684.75, ALogP -0.39, HBA 9, HBD 9, PSA 266.35, QED 0.1
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)ccc1O
InChIKey: TUSQXCPNLMIMRY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.53, ALogP 7.4, HBA 4, HBD 3, PSA 106.94, QED 0.24
Compound (SMILES): CN(C(=O)Nc1ccc(F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: PFSRLONRBMUWJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.58, ALogP 5.98, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): CC(C(=O)N(C)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: BQBLVXRALWABEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.63, ALogP 5.94, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WPJMOEYNICQLQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.61, ALogP 5.25, HBA 3, HBD 0, PSA 47.34, QED 0.47
Compound (SMILES): C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: BYQCEVRLNMCDGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.64, ALogP 6.83, HBA 3, HBD 0, PSA 32.78, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)c1ccco1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: XRIUFTLBHXBFKJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 579.48, ALogP 7.55, HBA 4, HBD 2, PSA 99.85, QED 0.2
Compound (SMILES): CC(C)CN(C(=O)/C=C/c1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: LVIQWNBYDAOGAI-KNTRCKAVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 615.56, ALogP 8.36, HBA 3, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): CN(C(=O)Cc1ccc(Br)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RRXWHTHSPSWHTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 505.5, ALogP 6.14, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: YOGWOSPRCUIBPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.71, ALogP 4.41, HBA 4, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: MNSMUFDWZBKPPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.57, ALogP 5.35, HBA 4, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ULIOFFVUEAORCD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.59, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1coc2ccc(C(=N)N)cc12
InChIKey: ALQRDVOSAXNUHX-VWRAKTAISA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.56, ALogP 4.28, HBA 5, HBD 3, PSA 118.41, QED 0.26
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-IDJHTKJQSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: DRPLNMFPBUMNGK-GMAHTHKFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.52, ALogP 3.17, HBA 7, HBD 5, PSA 145.99, QED 0.2
Compound (SMILES): CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RDGUKBGMEDUEDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.74, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
InChIKey: AWUASRQQAQTHGV-ULNHQPMUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.36, ALogP 1.88, HBA 5, HBD 0, PSA 100.83, QED 0.34
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: LKOJGSWUMISDOF-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: IXFMMIUGPTXQNZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.62, ALogP 6.94, HBA 4, HBD 3, PSA 88.2, QED 0.16
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: STRWSSNCXNGKII-VXKWHMMOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: XYYMPRGTRMYUFW-QDXAHCSKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 477.63, ALogP 4.75, HBA 5, HBD 3, PSA 105.27, QED 0.25
Compound (SMILES): O=c1[nH]c2c(Cc3ccccc3)coc2c(=O)n1O
InChIKey: ZTYGZYOHPCUUJF-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 258.23, ALogP 1.11, HBA 5, HBD 2, PSA 88.23, QED 0.67
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCN
InChIKey: BZIVJYCHNPZJHO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.59, ALogP 5.5, HBA 6, HBD 2, PSA 79.95, QED 0.33
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NNC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-YRJFWPOBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21
InChIKey: IJAUZAZYLHIGKV-VWRAKTAISA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.63, ALogP 3.2, HBA 6, HBD 3, PSA 139.41, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@H](O)NC[C@H](O)COc2ccccc2)cc1
InChIKey: KHTYUEYHICYTDU-GMAHTHKFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 5, PSA 102.85, QED 0.32
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: SRWVIUSCTTYZOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.65, ALogP 4.73, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: QISGVPCJJWFECQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.64, ALogP 6.49, HBA 5, HBD 3, PSA 96.79, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.O=C(O)C(F)(F)F
InChIKey: YWNOODZEZGUOTR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: DGHKJGUWJOJKFB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.66, ALogP 6.07, HBA 6, HBD 4, PSA 122.81, QED 0.11
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2c(=O)n1O
InChIKey: WOBAHOOLQNKVID-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1csc2[nH]c(=O)n(O)c(=O)c12
InChIKey: VCPLNXWOFQOPTD-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 0.3, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AMPFAWSAQNNVDP-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): C=CCN(C(=O)NCc1cccc(C)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ACQOHKAMPJYKEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 481.68, ALogP 6.38, HBA 2, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): CCNC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: OFVMHNDEZFVMQX-QDXAHCSKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.65, ALogP 4.32, HBA 4, HBD 4, PSA 108.07, QED 0.29
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)NCC(N)=O)c2c1.O=C(O)C(F)(F)F
InChIKey: FZNXFSNOQJDNET-YRJFWPOBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.64, ALogP 2.79, HBA 5, HBD 5, PSA 151.16, QED 0.22
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)NCc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIKey: XMHIZRJOSVMPRN-SFWZNBINSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 538.72, ALogP 5.5, HBA 4, HBD 4, PSA 108.07, QED 0.17
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZHUCIVDCXATINW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.63, ALogP 5.38, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CSc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MZZDXMGTWNXCBS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 472.7, ALogP 6.1, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)C(Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)cc1.O=C(O)C(F)(F)F
InChIKey: SDCKRCCVTVSITD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 424.53, ALogP 5.02, HBA 4, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1cccc2ccc(C(=N)N)cc12
InChIKey: BKHSHTISWVLYOB-GMUMFXLYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.6, ALogP 4.69, HBA 4, HBD 3, PSA 105.27, QED 0.25
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-NIXOJOAJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): CN(C(=O)NC1CCCCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGPYFZMLSCRVSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.64, ALogP 5.65, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: WAZOFMZQJPNBBJ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): CCN(C(=O)Nc1ccc(C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NRTISXVABIPZBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 455.65, ALogP 6.54, HBA 2, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: CBDKOARLEFYQRQ-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: IHUKMUMJCMCXDV-DSMFUCBJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.37, ALogP 3.31, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): CN(C(=O)C1CCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: HCQDGTHSLFFEBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 390.57, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(C)CC(=O)N(C)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CEKHXWXLOIFWLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.59, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: RETXKLJIELMWGY-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 431.54, ALogP 5.6, HBA 3, HBD 3, PSA 78.97, QED 0.27
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): C=CCN(C(=O)NCc1ccc(OC)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: JNJVLJAMVUUPMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.68, ALogP 6.08, HBA 3, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): Cc1csc2c(=O)n(O)c(=O)n(Cc3cccc(-c4ccc(C(N)=O)cc4)c3)c12
InChIKey: QRJBSCORMUBJFG-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 407.45, ALogP 2.58, HBA 7, HBD 2, PSA 107.32, QED 0.51
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)coc2c(=O)n1O
InChIKey: NOTDDTGAIAOPAG-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 244.21, ALogP 1.19, HBA 5, HBD 2, PSA 88.23, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: IKGFEVVBVXQESS-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.94, ALogP 4.21, HBA 4, HBD 5, PSA 93.62, QED 0.34
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-MDMZBIRTSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: WPYJIKGWIPWUDI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.61, ALogP 5.34, HBA 5, HBD 5, PSA 138.6, QED 0.11
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3cccc4ccccc34)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: PHOLFEXPAVULFZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.7, ALogP 7.64, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)NC1CCCCC1
InChIKey: YDZLVMCOHQCQRG-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.57, ALogP 3.07, HBA 5, HBD 5, PSA 102.85, QED 0.37
Compound (SMILES): CN(C(=O)NCc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ISIRALASUBYCGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.62, ALogP 5.51, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)[O-])cc23)=Nc2ccccc21.[Na+]
InChIKey: AEXBCOHXODIJFZ-UHFFFAOYSA-M
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.33, ALogP 2.44, HBA 5, HBD 3, PSA 119.82, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: IXYADUVJCRLTHX-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 479.53, ALogP 2.96, HBA 6, HBD 6, PSA 140.15, QED 0.23
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MSWXRSMMCUDHBP-KUAIZNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 333.31, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)O)c2c1.O=C(O)C(F)(F)F
InChIKey: FHHPADKEPYFMTI-CJUVCCFYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.58, ALogP 4.27, HBA 4, HBD 4, PSA 116.27, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)C(Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)CC1.O=C(O)C(F)(F)F
InChIKey: AWROGXIGXXGANE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.59, ALogP 5.21, HBA 3, HBD 3, PSA 78.97, QED 0.38
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: PGGDADCLMBLQTC-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.58, ALogP 6.35, HBA 5, HBD 3, PSA 96.79, QED 0.17
Compound (SMILES): CCN(C(=O)NCc1cccc(C)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: DUZJAHDJMLCDSP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.67, ALogP 6.21, HBA 2, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): COc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: QZASXVAFBAMIJS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 274.23, ALogP 1.2, HBA 6, HBD 2, PSA 97.46, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIKey: CUHKLIQKCIPDMY-DQEYMECFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.62, ALogP 4.9, HBA 5, HBD 6, PSA 118.64, QED 0.15
Compound (SMILES): CCCNC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: ROJNFWSKLRRVGE-PMACEKPBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.51, ALogP 2.15, HBA 5, HBD 5, PSA 102.85, QED 0.38
Compound (SMILES): N=C(N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-FSRHSHDFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C2=O)ccc1Br
InChIKey: UZDGOIDIOAIBMA-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 346.22, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: HQGSRKIMHHXDKI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 453.57, ALogP 5.66, HBA 5, HBD 3, PSA 96.79, QED 0.23
Compound (SMILES): CCN(C(=O)NCc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SIVKXCGNYRNTBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.65, ALogP 5.9, HBA 2, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIKey: GIMRHZPQMMMJKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 322.28, ALogP 4.33, HBA 5, HBD 3, PSA 124.38, QED 0.29
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
InChIKey: ISJHWYSOCHFPDL-QKLSTMGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.22, ALogP 1.4, HBA 4, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): O=c1[nH]c2c(-c3ccc(Br)cc3)coc2c(=O)n1O
InChIKey: HRJWRXZQYNJFKL-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 323.1, ALogP 1.95, HBA 5, HBD 2, PSA 88.23, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: QYQFYCXVJNUNSF-TWEIKEKHSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.55, ALogP 3.63, HBA 4, HBD 4, PSA 121.06, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: QCYILHRUVJCYSE-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.52, ALogP 3.26, HBA 5, HBD 5, PSA 102.85, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: NZKHQGJEZWITNU-YRJFWPOBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.6, ALogP 4.36, HBA 5, HBD 3, PSA 105.27, QED 0.27
Compound (SMILES): CCN(C(=O)NCc1ccc(OC)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SIVWWYCIHYHYOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.67, ALogP 5.91, HBA 3, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: RRRSSAVLTCVNIQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): CC(C)NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: WFQCJZNVJUZBFB-PMACEKPBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.51, ALogP 2.15, HBA 5, HBD 5, PSA 102.85, QED 0.4
Compound (SMILES): N=C(N)c1ccc2scc([C@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-FYZYNONXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22