lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CC1)OCCO2
InChIKey: HUVXWBYSMDRXQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.53, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1
InChIKey: GSMKHTZLWUPIAS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 595.62, ALogP 2.33, HBA 9, HBD 1, PSA 133.76, QED 0.22
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC4OC(C(=O)O)C(O)C(O)C4O)cc3)C[C@@]21C
InChIKey: SXSJBHOSJGHDBE-SAOFNWJPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of prednisilone-induced tyrosine aminotransferase (TAT) activity in rat hepatocytes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 633.78, ALogP 3.49, HBA 8, HBD 5, PSA 147.76, QED 0.28
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for human Retinoid X receptor RXR alpha
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for human Retinoid X receptor RXR alpha
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: WSWFAZIJVIGXBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 439.56, ALogP 4.49, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): O=CN(O)C(CSc1cccs1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SZXOIWIFZQPGPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 533.57, ALogP 5.22, HBA 8, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): O=C(NCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: SKJNVPGYOBEJTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 3452.1 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.96, ALogP 4.7, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: HINBYTOQYDZMEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 409.46, ALogP 3.63, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CC(C)N(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: GVJMXEUUBIGHPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.54, ALogP 4.8, HBA 5, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: YJNJISQXBXDEOV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 470.51, ALogP 1.55, HBA 7, HBD 2, PSA 147.88, QED 0.26
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O
InChIKey: IAPIGLKJGZQTIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 484.53, ALogP 1.74, HBA 7, HBD 2, PSA 147.88, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: AZGQZLMNZIFOLE-ITNPDYSASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 675.77, ALogP -1.33, HBA 10, HBD 6, PSA 252.68, QED 0.03
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human Alpha-2C adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: SXBWRHFAOQVOPG-VSBJFVJKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 561.68, ALogP 3.57, HBA 6, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ANRXCWSBJHOAED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 549.45, ALogP 5.76, HBA 6, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: CUCBSCJBDZZPNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.4, ALogP 1.78, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
InChIKey: OVGRYWJAWJKQCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.32, ALogP 1.2, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIKey: UIFQBRNVJVUAKO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.27, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: ZSNZPFYMIVNIMW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 4.06, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2
InChIKey: GLXXCDORQLSBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity of TMP-Resistance DHFR against Staphylococcus aureus 157/4696
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIKey: MIFNJMYYYNKTQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.37, ALogP 4.11, HBA 7, HBD 2, PSA 99.52, QED 0.59
Compound (SMILES): COc1cc2c(c3c1OCO3)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: MSXAXOGMQYORSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.48, ALogP 5.66, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UTBZTQCKLUFYTQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 4.67, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: AKAGMBZAYKLABH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 465.65, ALogP 4.58, HBA 7, HBD 0, PSA 52.57, QED 0.37
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1nsc2ccccc12
InChIKey: BDULTTOIULVIHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 1877.6 nM (pChEMBL 5.730000019073486)
Descriptors: MW 380.52, ALogP 2.84, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CC(/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C)=C\C(=O)O
InChIKey: GEYVGEVTMFGWIC-UTLHNGROSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards Retinoic acid receptor RXR-gamma by displacing 3.4 nM 3[H]-9-cis-RA
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1nsc2ccccc12
InChIKey: MZSPDUGCCTYLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 4733.6 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.53, ALogP 3.42, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C
InChIKey: GEYVGEVTMFGWIC-WHJOVFPESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards Retinoic acid receptor RXR-gamma by displacing 3.4 nM 3[H]-9-cis-RA
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)CS(=O)(=O)N1CCOCC1
InChIKey: OFKCKYMJSALCIS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 568.55, ALogP 2.03, HBA 9, HBD 1, PSA 139.75, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: ORLPHOALLZATDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 526.51, ALogP 2.26, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO
InChIKey: UWWZSLPTPKEDCJ-ZYMOGRSISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 465.4, ALogP 1.72, HBA 8, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): COc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UHSUYVQDJJMDAA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.4, ALogP 4.37, HBA 5, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCN(C)C(=O)c2nsc3ccccc23)CC1
InChIKey: SFRDJPWNPXRKGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.6, ALogP 3.98, HBA 6, HBD 0, PSA 48.91, QED 0.5
Compound (SMILES): CN(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: RRJGHQGFXIURME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.58, ALogP 5.31, HBA 6, HBD 0, PSA 62.47, QED 0.35
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: FIVMAKXHQYXYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.46, ALogP 4.06, HBA 6, HBD 0, PSA 75.61, QED 0.48
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-SECBINFHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: WCYAWVVNZFAEIQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.49, ALogP 2.7, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CC1(C)OCC(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: GPQULZGUYNODGJ-FUKCDUGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nsc3ccccc23)CC1
InChIKey: IQFSIQRNTBHQDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2nsc3ccccc23)CC1
InChIKey: FXWOSRWSZZCAGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 396.52, ALogP 2.86, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): c1ccc(CCN2CCCCC2)cc1
InChIKey: DBDVAKGHPZJLTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 189.3, ALogP 2.72, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2
InChIKey: IDRYQRLCJXCFLM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.9, ALogP 2.99, HBA 7, HBD 2, PSA 85.99, QED 0.69
Compound (SMILES): CC1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N
InChIKey: BYYHQKXHHYWFBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 85.99, QED 0.5
Compound (SMILES): C[C@@H]1OC(C)(C)OC1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: FATWEDBJJYSZOL-JUPPYLHDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1
InChIKey: YHQIGEQPWJUUHA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.44, ALogP 4.14, HBA 7, HBD 1, PSA 106.03, QED 0.28
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: GXQXFRYCUXQDFS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 481.45, ALogP 4.74, HBA 6, HBD 1, PSA 93.14, QED 0.27
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: SBVGWUXDJBPGDG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.97, ALogP 2.79, HBA 7, HBD 1, PSA 124.53, QED 0.24
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC
InChIKey: XZUGYLKCDURJSJ-GBIMTFRJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.77, ALogP 3.82, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.21, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Fc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1
InChIKey: FZROGUOMLPOFBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.36, ALogP 5.52, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-JTQLQIEISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CN(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: MPZIBOGLQLOZET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in hippocampus
Measurement: IC50 = 366.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 482.65, ALogP 5.32, HBA 6, HBD 0, PSA 39.68, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
InChIKey: VUAONNNCJVHIBJ-TUXUZCGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.6, ALogP 3.48, HBA 4, HBD 3, PSA 78.59, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1COCCCc1ccccc1
InChIKey: KHTHDTHIFBMWBR-TUXUZCGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.59, ALogP 3.91, HBA 4, HBD 2, PSA 75.79, QED 0.6
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MSBZCXRRCQFTEW-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.55, ALogP 1.19, HBA 7, HBD 2, PSA 135.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LTSLMOGTHMDZSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 626.77, ALogP 5.26, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): Cc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QNXHNYWATWZDKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)O)cc1
InChIKey: KLIVJDFDIVVAGE-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 474.6, ALogP 3.45, HBA 4, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(=O)O
InChIKey: GOFLUZCVSLWGBX-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 488.63, ALogP 3.54, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)c1
InChIKey: NZQFVFZKSNUANG-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human Jurkat cells by patch clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XVQGNAJFDDNMTE-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.78, ALogP 4.89, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UESHKYHHGAWWJF-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 606.78, ALogP 4.94, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ARCGLELRWICRKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 592.75, ALogP 4.72, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CO)COCCCc1ccccc1
InChIKey: DLPBBVPHWIOXTJ-KNQAVFIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.52, ALogP 2.01, HBA 5, HBD 4, PSA 104.81, QED 0.43
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: GWNRSBOBHVFWSC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.54, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)COCCCc1ccccc1
InChIKey: XCNLHYDEJHTWRT-GCJKJVERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.52, ALogP 3.03, HBA 4, HBD 3, PSA 84.58, QED 0.55
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIKey: PQNJYNTYQQZVFE-FUKCDUGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.33, ALogP 1.77, HBA 6, HBD 3, PSA 138.87, QED 0.41
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: IHYHXNKLWLTICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.39, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](COCCCc1ccccc1)COC(C)(C)C
InChIKey: VPGFGOKAQKDDNQ-DHLKQENFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.63, ALogP 3.83, HBA 5, HBD 3, PSA 93.81, QED 0.42
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIKey: YGBPNTMPNPGUMG-KTQQKIMGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 509.77, ALogP 2.42, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KLCDGLISRKLICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: JREBTSVEMYTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1
InChIKey: CHWGPAKCKQJKJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc1
InChIKey: CATBJIHGLQLCIT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 567.54, ALogP 4.79, HBA 8, HBD 1, PSA 119.44, QED 0.14
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): Cn1ccc(=O)n(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)c1=O
InChIKey: IBBWGNRWVQJYIM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 543.48, ALogP 1.93, HBA 10, HBD 1, PSA 137.14, QED 0.23
Compound (SMILES): O=CN(O)C(CCc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MJYMJQBCXIIWTG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 553.51, ALogP 4.7, HBA 7, HBD 2, PSA 130.44, QED 0.19
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: JGARQZXVQXLEJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 529.49, ALogP 2.57, HBA 7, HBD 2, PSA 133.32, QED 0.22
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: OBZABHIWBRSMRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase 4C
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.35, ALogP 2.02, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: NATAXQWJZDVABL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.6, ALogP 2.85, HBA 7, HBD 2, PSA 133.32, QED 0.15
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: BYBOLCACCXBYNF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.49, ALogP 2.69, HBA 6, HBD 2, PSA 124.09, QED 0.24
Compound (SMILES): CC(c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Tested for its ability to antagonize epinephrine induced primary wave aggregation in human platelets at alpha-2A-adrenergic receptor sites.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-PTKGVPPSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: MMRISAVXAFHOJP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 491.59, ALogP 2.4, HBA 7, HBD 2, PSA 124.09, QED 0.18
Compound (SMILES): c1ccc(-c2ccc(Nc3nnc(Cc4ccncc4)c4ccccc34)cc2)cc1
InChIKey: FWAKGUVZUVZGNE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF- beta receptor kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.47, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): CCC1Oc2cc(O)cc(C)c2N=C1c1ccc(O)c(Br)c1
InChIKey: JISYSMSPJFEHHM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.22, ALogP 4.46, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1cc(O)cc2c1N=C(c1ccc(O)c(Br)c1)C(C)O2
InChIKey: WWJZJWIIIZNMSR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.2, ALogP 4.07, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CC1(C)Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: OGSCAUAIMGNCAJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.19, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)CC1Oc3cc(O)ccc3N=C21
InChIKey: BBAHLFZPNXNEGK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 253.26, ALogP 2.54, HBA 4, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: ZIOWEXJTMJYIOK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-OOTXOBGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: SDJCPIWSKUPZHH-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 607.14, ALogP 3.31, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: LIEZHLXUCGSNOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 271.27, ALogP 2.71, HBA 5, HBD 3, PSA 82.28, QED 0.74
Compound (SMILES): CC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LBUVQMLHJOQGMT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 255.27, ALogP 3, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: FPIUXIZJGYSEDC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.88
Compound (SMILES): Oc1ccc(C2=Nc3c(O)cc(O)cc3OC2)cc1
InChIKey: VQDBCOBHKZQZJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 257.24, ALogP 2.32, HBA 5, HBD 3, PSA 82.28, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)CCC1Oc3cc(O)ccc3N=C21
InChIKey: YVCCFKDKQAZFTM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 267.28, ALogP 2.93, HBA 4, HBD 2, PSA 62.05, QED 0.77
Compound (SMILES): Oc1ccc(C2=Nc3ccc(O)cc3OC2)cc1
InChIKey: OZTZEJHIEFWILS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.25, ALogP 2.61, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LLSQLACTSVIXID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-UTKZUKDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1
InChIKey: BWGNSQHTELSYGX-GCJKJVERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.54, ALogP 2.61, HBA 4, HBD 4, PSA 87.38, QED 0.48
Compound (SMILES): CCCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: PONNWXFCUBXOFS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.33, ALogP 3.78, HBA 4, HBD 2, PSA 62.05, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1
InChIKey: QJFCDRQWMDZIGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: UGKMIYGDPWUKLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.31, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: CVKUMNRCIJMVAR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
InChIKey: JDVPHCLYMGBZLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ABTPKZSVAHUDFA-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 445.6, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.29