lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): O=C1Cc2c(OCCNc3ccc4ccccc4c3)ccc(F)c2N1
InChIKey: SHSCMNFGMPWQKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.37, ALogP 3.96, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: QZUOAGXYOLRJDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIKey: KLVDUSUYBDMJKR-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 480.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.45, QED 0.41
Compound (SMILES): COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12
InChIKey: LQOYFQQIZFEVDY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.35, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C1Cc2c(OCCNCCCc3c[nH]c4ccccc34)ccc(F)c2N1
InChIKey: RTTDUHNRPAYWKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.42, ALogP 3.4, HBA 3, HBD 3, PSA 66.15, QED 0.53
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(F)c2N1
InChIKey: AAMLBIYNFUAPCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.34, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): NCCOc1ccc(F)c2c1CC(=O)N2
InChIKey: SGAXOBUAZNCOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 210.21, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): O=S(=O)([O-])CCS.[Na+]
InChIKey: XOGTZOOQQBDUSI-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: DKYSPBYJPANYMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: LIQBSSKISKBOEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.4, ALogP 4.23, HBA 3, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: ADHWBQJSZDSPQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 1.84, HBA 5, HBD 4, PSA 142.34, QED 0.29
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: ODZWKBYVMFXDCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.17, ALogP 2.69, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: SGKBIEPVPVUJQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was evaluated to inhibit the Coagulation factor X
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=N)N)cc2)c(O)c1
InChIKey: IWWNYSKXHWHTRN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 314.35, ALogP 2.35, HBA 4, HBD 5, PSA 120.46, QED 0.43
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCNC4)c3O)nc2cc1F
InChIKey: JTWPXAPBCSEZRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.37, ALogP 2.1, HBA 5, HBD 5, PSA 120.04, QED 0.36
Compound (SMILES): C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
InChIKey: PGCMJGUJHGYJLK-TXEJJXNPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
InChIKey: FKTVUGSKIYLIGS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.37, ALogP 4.01, HBA 4, HBD 4, PSA 108.01, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](CO)C1
InChIKey: VLRLIJPIWNCLSY-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.68, ALogP 5.73, HBA 3, HBD 1, PSA 67.33, QED 0.41
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: KHBZXIDRVFFHBT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 284.32, ALogP 2.26, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: FKUAJSCZSYQJSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: LTXLJGIDFWWEQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.2, ALogP 3, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1
InChIKey: GDPHNLIBJUAUNC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.19, ALogP 2.98, HBA 3, HBD 4, PSA 99.2, QED 0.35
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCNC4)c3O)nc2cc1F
InChIKey: TYKNBRGVFCIVAT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.43, ALogP 2.74, HBA 5, HBD 5, PSA 120.04, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
InChIKey: ZLSGXUVBYIIXKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 343.39, ALogP 4.62, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: LWIVKHBGLMJTDY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.65, ALogP 6.36, HBA 2, HBD 0, PSA 47.1, QED 0.38
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WZKBBAOFHGSLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.54, ALogP 4.76, HBA 5, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@H]1CCC[C@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)C1
InChIKey: AJFFZXMHLLIFML-RYUDHWBXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: QAFICSIYHGIBDO-VOJFVSQTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 4.56, HBA 4, HBD 4, PSA 108.01, QED 0.38
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
InChIKey: HGCWQYNOYKMTPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 3.68, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.37, ALogP 3.39, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: WFTWQOAJPRPDNQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 314.32, ALogP 2.76, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1Cl
InChIKey: ZKCSMEOONDAYCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 370.84, ALogP 4.19, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC[C@H]4CCCN4)c3O)nc2cc1F
InChIKey: OQUWSJYELDQMCU-SNVBAGLBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.4, ALogP 2.49, HBA 5, HBD 5, PSA 120.04, QED 0.35
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
InChIKey: YLUBBMAMBPRAKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.38, ALogP 2.92, HBA 5, HBD 4, PSA 117.24, QED 0.41
Compound (SMILES): C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: VHCWDBADFMDZND-QFYYESIMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.41, ALogP 3.93, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: NPWDRTZQIHHHNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-dependent cell proliferation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells; Partial agonist
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-GTNSWQLSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: UKQBTMIUJAZTON-ZRJJSESCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 4.16, HBA 4, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-DIFFPNOSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: CVSIFFANCIQNKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells preincubated for 10 mins followed by [14C]arachidonic acid addition and measured after 5 mins by radioligand binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.37, ALogP 3.65, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIKey: LMDWTEGDIUBQOZ-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CN(CCCC(=O)c1ccc(F)cc1)CCOc1cccc2c1CC(=O)N2
InChIKey: IOVXZPKVVVPHDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.42, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CNCCOc1cccc2c1CC(=O)N2
InChIKey: STMJSLDMROVPBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 206.25, ALogP 0.78, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CC(C)Oc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: MENLBUIMKCRBIQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 429.48, ALogP 4.04, HBA 5, HBD 4, PSA 135.85, QED 0.21
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)nc43)ccc21
InChIKey: FGQBLCYSBHFGFH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 379.5, ALogP 5.59, HBA 3, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells; Partial agonist
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: DMULMZBZVBBWBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 4, PSA 95.12, QED 0.44
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.38, ALogP 3.25, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LNZOGIFQFBYRHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: JFMPRYBNBMLDBW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 401.43, ALogP 3.26, HBA 5, HBD 4, PSA 135.85, QED 0.24
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MYUZEXMDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-OTSNLXBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 89 Protease 3C
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCCC1
InChIKey: VOMWVPBXPITBHJ-ZRLJFWBXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor (EGFR-mediated tyrosine autophosphorylation in mouse fibroblasts.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LJHSZEIWFDSULF-VWNXMTODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 520.59, ALogP 3.87, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: CRSFLLTWRCYNNX-QBNNUVSCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXJNMPFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 1267 nM (pChEMBL 5.896999835968018)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): N#CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GOVWCMLTQFJSCR-LJQANCHMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 384.48, ALogP 1.43, HBA 6, HBD 1, PSA 99.66, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)N(O)C=O)C3=O)cc2)c2ccccc2n1
InChIKey: QTGLVPVEYPPUEP-LAUBAEHRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.97, QED 0.36
Compound (SMILES): CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-QGZVFWFLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NEWBNFQOFWWYHJ-ZMCLOISQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.56, ALogP 2.41, HBA 6, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FIQXCPHRXZECRQ-OOGOAWJDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.66, ALogP 3.33, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: UFVYMWZFQCQLEP-KNBXEBOLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)N)CC2)cc1
InChIKey: CGDJUGZQGOTFLF-GOSISDBHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 389.54, ALogP 2.71, HBA 5, HBD 1, PSA 75.87, QED 0.47
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SYSBZXCPPMQIMC-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.55, ALogP 2.57, HBA 5, HBD 1, PSA 75.87, QED 0.54
Compound (SMILES): CC(C)(C)OC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GYCWHNUGCXMJDF-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 431.58, ALogP 2.33, HBA 6, HBD 1, PSA 85.1, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: QFBSFEVNNJBNOX-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.44, ALogP 1.46, HBA 6, HBD 3, PSA 117.78, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1
InChIKey: ZQJARSFDPKNFNT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.48, ALogP 3.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-NVQXNPDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IYDTWLIGTRMAPG-SSEXGKCCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 511.67, ALogP 4.43, HBA 5, HBD 1, PSA 75.87, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3ccc(OC)cc3)cc2)CC1
InChIKey: BYKHDCPMWIUHPJ-VGOFMYFVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.55, ALogP 4.13, HBA 6, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnco3)CC2)cc1
InChIKey: XDXVWRAGPFLSNP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 413.52, ALogP 3.66, HBA 6, HBD 0, PSA 75.88, QED 0.41
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: UDWOCRVBJNZFKS-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCN1CCC2(CCCc3ccccc32)CC1
InChIKey: GWZNBTHONPZRPP-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.42, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OUOMLZAHOSXYHR-GYCJOSAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 434.5, ALogP 2.7, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)Cc3ccccc3)cc2)CC1
InChIKey: ZRYOOEBGABRJDU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.51, ALogP 3.66, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: OGLKHSQISDJZCG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.45, ALogP 2.99, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: KZBINGTZAGPLQP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.47, ALogP 3.21, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: DUGNTOIZHKXVCZ-CMKODMSKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.56, ALogP 1.56, HBA 8, HBD 0, PSA 124.12, QED 0.34
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21
InChIKey: KKABGOOTLHQIHG-HYARGMPZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.59, ALogP 6.42, HBA 4, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: FGGOECPJNJCERE-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.55, ALogP 3.03, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): N[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)c1ccccc1
InChIKey: PIIKAHNRVYTSPK-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 421.54, ALogP 2.89, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YTIOGZLHYJDYTK-VFFRCKCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: AZYKMZOJGGSIIB-DXWQYRMGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): COc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FVUMVRZMKJTVOG-SXHXOKGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: MMIDVSOIHUMUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 2.63, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-GJZUVCINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
InChIKey: RCGYQAZHHZBXTR-LKUXFXEPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CC(C)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: WUAKHYKTJKHZOM-GOSISDBHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.55, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCSCC(=O)O
InChIKey: TYOKLUCZRWRWLV-BRDXMMLSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 390.57, ALogP 2.6, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
InChIKey: UWFCXHGOHSCEDY-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.5, ALogP 2.03, HBA 6, HBD 3, PSA 104.06, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: XPMFBRQXMYFOPC-JGEMWAQNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.53, ALogP 3.18, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: USVPOSBOAJRHOO-XMMPIXPASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.57, ALogP 2.47, HBA 6, HBD 2, PSA 96.1, QED 0.43
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: YECZUVJTDYORCB-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: NQVNEFLFZVEJSK-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 449.6, ALogP 3.02, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SJQFNVCRPKMBTI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.47, ALogP 1.41, HBA 5, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SIFNBTNSQZZNNX-XMMPIXPASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 441.62, ALogP 3.49, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: QEKGGRXXFXFZAV-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.58, ALogP 4.42, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(C(=O)O)cc43)ccc21
InChIKey: ORVWRLJXZZBPEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.47, ALogP 5.8, HBA 2, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(CCC(=O)O)cc43)ccc21
InChIKey: DZGIOQCOHRMFAU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.6, ALogP 6.58, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): N[C@@H](C(=O)O)C1Cc2ccccc2C1
InChIKey: GUDHMDVRURNAHL-SNVBAGLBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 191.23, ALogP 0.81, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC(C)C)cc2)CC1
InChIKey: LESFXMYDPQCDFJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.5, ALogP 3.46, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VQXXXMXDXGETFY-DWXRJYCRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.55, ALogP 3.3, HBA 6, HBD 2, PSA 95, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cn1
InChIKey: RCGIEIQNALTNJQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 497.3, ALogP 4.26, HBA 4, HBD 5, PSA 124.12, QED 0.13
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1
InChIKey: MQAWKKFGLSLALH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 371.4, ALogP 3.65, HBA 4, HBD 5, PSA 124.12, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CCCCC3)cc2)CC1
InChIKey: CFANDXVYVGVAJZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.54, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.49