lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(Nc1nncs1)c1cccnc1
InChIKey: AGEGZHOPKZFKBP-UHFFFAOYSA-N
Target: Aquaporin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P55087
Assay: Inhibition of AQP4-M23 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 206.23, ALogP 1.19, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)ccc1O
InChIKey: JZELPKQSIAYAOP-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 240.26, ALogP 3.26, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)cc(Br)c1O
InChIKey: BDZVGZBNKUIMGL-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.15, ALogP 4.02, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)cc(-c2ccccc2)c1O
InChIKey: CNUSQFVELAQKEQ-VAWYXSNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.36, ALogP 4.93, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc(O)c(C(=O)O)c2)cc1O
InChIKey: ADOBRESLNOQZTQ-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 2.66, HBA 4, HBD 4, PSA 115.06, QED 0.65
Compound (SMILES): O=C(O)c1ccc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)cc1O
InChIKey: HBBUDOGGTKQWCW-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 379.16, ALogP 3.43, HBA 4, HBD 4, PSA 115.06, QED 0.61
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
InChIKey: NFDQYBUVHVRNNY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 297.35, ALogP 0.16, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)O
InChIKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.04, ALogP 2.7, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](c2ccc3ccccc3c2)NC1=O
InChIKey: UKSPHWPTEMVUBL-RZLMRTLUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 715.82, ALogP -0.94, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1
InChIKey: ZEZPDHKACVMMCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.61, ALogP 4.59, HBA 5, HBD 1, PSA 39.99, QED 0.57
Compound (SMILES): CN(/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12)C1CCCCC1
InChIKey: RMSFDJUPSGYWBD-XDOYNYLZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 3575 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.64, ALogP 4.93, HBA 5, HBD 0, PSA 31.2, QED 0.5
Compound (SMILES): Cc1csc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)c1
InChIKey: LSJKYSGIAAZQHT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.94, ALogP 4.02, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccsc1CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: GVDFMNXNKGLEMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.94, ALogP 4.02, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1noc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)n1
InChIKey: SYICWFONNQDEQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.85, ALogP 2.34, HBA 8, HBD 1, PSA 83.21, QED 0.75
Compound (SMILES): CN1CCN(c2nc(NCc3nccs3)c3cc(Cl)ccc3n2)CC1
InChIKey: DBMLVCUNAVGNRI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.9, ALogP 3.1, HBA 7, HBD 1, PSA 57.18, QED 0.76
Compound (SMILES): CN1CCN(c2nc(NCc3cncs3)c3cc(Cl)ccc3n2)CC1
InChIKey: IOTPTXZZXUCFNO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.9, ALogP 3.1, HBA 7, HBD 1, PSA 57.18, QED 0.76
Compound (SMILES): CCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1c(F)cccc1F
InChIKey: DGBUVSLRNXAUMV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.53, ALogP 5.83, HBA 2, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1CNC(=O)Nc1c(F)cccc1F
InChIKey: ZXNTXCWKBKZNIA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.53, ALogP 5.89, HBA 2, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccccc1
InChIKey: QNWVZIVFJXMAAY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.52, ALogP 5.3, HBA 2, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O
InChIKey: HTTCDYOZEPJSFW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.51, ALogP 3.99, HBA 3, HBD 3, PSA 94.3, QED 0.58
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O
InChIKey: BXFYVUPNIFSZIL-IRPOOZCJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.66, ALogP 4.04, HBA 5, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O
InChIKey: OTZGJYQROGVORB-DVKHPBKHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.69, ALogP 4.43, HBA 5, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(Br)c(O)c(C(=O)O)c3)cc2)cc(Br)c1O
InChIKey: NVUBHLNZUHLJCB-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.19, ALogP 6.36, HBA 4, HBD 4, PSA 115.06, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIKey: DDNZWQHJGNKVPL-VXKWHMMOSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 3.97, HBA 7, HBD 3, PSA 136.55, QED 0.24
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: OCGCNRSHNIPUKG-UIOOFZCWSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.64, ALogP 4.55, HBA 7, HBD 3, PSA 136.55, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIKey: DNPQZCJIMHBDDX-QKDODKLFSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 622.77, ALogP 3.58, HBA 9, HBD 5, PSA 191.67, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIKey: UTLCPINLFWSMRF-QKDODKLFSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 631.73, ALogP 3.42, HBA 9, HBD 5, PSA 194.33, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIKey: FERQJTWOYXTDOT-CHQNGUEUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 670.81, ALogP 4.17, HBA 9, HBD 5, PSA 191.67, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: QLDNHZWVHCUXEY-CHQNGUEUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 679.78, ALogP 4, HBA 9, HBD 5, PSA 194.33, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: DCYWUGZYMGSVIU-JBOQNHBVSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 639.75, ALogP 4.54, HBA 8, HBD 3, PSA 156.86, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: NTAUDCVZBTZLNG-LXLNROOHSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 715.85, ALogP 5.94, HBA 8, HBD 3, PSA 156.86, QED 0.08
Compound (SMILES): C[C@H]1CCN(C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIKey: KEHSMQLNTXWZMZ-VLRDDJHDSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 653.78, ALogP 4.79, HBA 8, HBD 3, PSA 156.86, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: QLCVVOWGJDDYNM-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 745.88, ALogP 5.74, HBA 9, HBD 3, PSA 166.09, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: JDNBZTFXBFNSJV-SFGWMHHMSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 655.75, ALogP 3.51, HBA 9, HBD 4, PSA 177.09, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc(C(F)(F)F)c2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: XTHCLTMBLQSPGH-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 813.87, ALogP 6.76, HBA 9, HBD 3, PSA 166.09, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(F)(F)F)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: FTJYPJGCIQMROC-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 813.87, ALogP 6.76, HBA 9, HBD 3, PSA 166.09, QED 0.06
Compound (SMILES): Cc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIKey: KYZCEQWQNGGPGQ-MVELZRAVSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 759.9, ALogP 6.05, HBA 9, HBD 3, PSA 166.09, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(F)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: TVIBCPGYRYBVCM-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 763.87, ALogP 5.88, HBA 9, HBD 3, PSA 166.09, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: VCQWJODDXMLQBL-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 780.32, ALogP 6.39, HBA 9, HBD 3, PSA 166.09, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: FGTUNZXVJIYOAM-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 751.92, ALogP 6.12, HBA 9, HBD 3, PSA 166.09, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: PEQDPQMKXRCLBX-PGQTVUBTSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 737.9, ALogP 5.73, HBA 9, HBD 3, PSA 166.09, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: NTZJPXIKZXXZLN-PGQTVUBTSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 774.88, ALogP 5.77, HBA 10, HBD 4, PSA 195.19, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: IQJHHVSVXUMNRI-JTTJSRJUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 788.9, ALogP 5.45, HBA 10, HBD 4, PSA 195.19, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIKey: WGECDQPZAHBMBX-FJWQMDKSSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 866.99, ALogP 4.85, HBA 12, HBD 4, PSA 229.33, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: ZBRUNAGWGYBCPZ-QFGDGPJGSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 766.9, ALogP 5.14, HBA 10, HBD 3, PSA 186.4, QED 0.1
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: LVEULDGVSJZNOU-SCXNRCNLSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 752.87, ALogP 4.75, HBA 10, HBD 3, PSA 186.4, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: GGQPVHHCPXBKQE-SCXNRCNLSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 768.87, ALogP 3.99, HBA 11, HBD 3, PSA 195.63, QED 0.11
Compound (SMILES): CN(C)C(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)N(C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIKey: SQRGUOKOULINJW-HMMMRCIUSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Binding affinity to human prostasin
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 726.83, ALogP 4.22, HBA 10, HBD 3, PSA 186.4, QED 0.11
Compound (SMILES): CCCCCCCCS(=O)(=O)F
InChIKey: HMRWGKIZOBXNRB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 196.29, ALogP 2.65, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O
InChIKey: WUXCIWVRVOPALZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.48, ALogP 2.77, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIKey: HSSBORCLYSCBJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.03, ALogP 2.27, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: In vitro inhibitory activity against mouse 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA).
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
InChIKey: VEDTXTNSFWUXGQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.88, ALogP 5.42, HBA 5, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): C[C@H](CS)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: FWNWATHTRVGPDX-RITPCOANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 235.33, ALogP 0.54, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: OGPWIDANBSLJPC-RFPWEZLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 2.73, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1
InChIKey: MVAYOLUSHUJRDR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 3835 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.56, ALogP 3.81, HBA 5, HBD 1, PSA 39.99, QED 0.62
Compound (SMILES): CC(C)/N=C(/NC(C)C)SCC1=CSC2=NCCN12
InChIKey: ZHKQNUINSKINOU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.48, ALogP 2.74, HBA 5, HBD 1, PSA 39.99, QED 0.64
Compound (SMILES): C1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIKey: JCVDTZFSFHPHAJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.39
Compound (SMILES): C1=C(CS/C(=N\C2CCCCCCC2)NC2CCCCCCC2)N2CCN=C2S1
InChIKey: XPJOLOSQHLCVQV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.72, ALogP 6.15, HBA 5, HBD 1, PSA 39.99, QED 0.43
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIKey: VJAJZCNSLLUQCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.64, ALogP 4.98, HBA 5, HBD 1, PSA 39.99, QED 0.42
Compound (SMILES): CN1CCN(c2nc(NCc3cc4ccccc4s3)c3cc(Cl)ccc3n2)CC1
InChIKey: BBGGFNJGPUEVOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.97, ALogP 4.86, HBA 6, HBD 1, PSA 44.29, QED 0.51
Compound (SMILES): CNc1nc(N2CC3CCCNC3C2)nc2ccc(Cl)cc12
InChIKey: PCXDWBYAWMJZSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.82, ALogP 2.51, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CNc1nc(N2CCN(C)CC2C)nc2ccc(Cl)cc12
InChIKey: KSOGXYLRPYIFSI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 305.81, ALogP 2.47, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CC(C)N(C)C(C)C2)nc2ccc(Cl)cc12
InChIKey: PAFOHHVKHIPRIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.84, ALogP 2.85, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CCCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: XFBXGLNGAUZHSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 305.81, ALogP 2.47, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CC[C@@H](N)C2)nc2ccc(Cl)cc12
InChIKey: CMOWYBWYCJHODO-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.76, ALogP 1.86, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)O
InChIKey: SKAMMHFAAPVGDE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.46, ALogP 2.86, HBA 3, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIKey: BORVLTYUPGZZMD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.49, ALogP 2.95, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIKey: AOQLKDUFCCAZGS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.51, ALogP 3.34, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C
InChIKey: GBXWSNKCBOEVJB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.54, ALogP 3.73, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C1CSC(=S)N1c1ccc(O)cc1
InChIKey: YUUFJQSSWHKSBR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 1.76, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(O)c1cccc(N2C(=O)CSC2=S)c1
InChIKey: QBQQLAKCTHTRAQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.3, ALogP 1.75, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: MBCIBUXZJAIISR-VURMDHGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: SPQWIGAZLYFACO-SREVYHEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 382.27, ALogP 3.79, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIKey: DFGNDJBYANKHIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.35, ALogP 2.7, HBA 3, HBD 3, PSA 88.34, QED 0.65
Compound (SMILES): O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Br-]
InChIKey: AQYPRORZGDPFKC-UHFFFAOYSA-M
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human leukotriene A4 hydrolase assessed as para-nitroanilide release by spectrophotometry
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 333.37, ALogP 3.36, HBA 3, HBD 0, PSA 64.09, QED 0.3
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(Br)co1
InChIKey: PCSNCSLGTDBRDM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(Cl)co1
InChIKey: HEJGWGQTJYVGGY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 291.78, ALogP 4.7, HBA 3, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(I)co1
InChIKey: JCDUQBRWCLLJHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.23, ALogP 4.66, HBA 3, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: UCOJBUIULZAIKB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.36, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)ccc1/C=C/c1cc(Br)c(O)c(C(=O)O)c1
InChIKey: MCZWNHZDPNIGCS-QGZVWANCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 590.22, ALogP 6.37, HBA 5, HBD 4, PSA 124.29, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c(O)c(-c3ccco3)c2)ccc1/C=C/c1cc(C(=O)O)c(O)c(-c2ccco2)c1
InChIKey: LWSNCRFHOHTPEU-RXUIJTJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 564.55, ALogP 7.36, HBA 7, HBD 4, PSA 150.57, QED 0.13
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\Cc1ccccc1
InChIKey: FFQDIJKWWKFNQV-CYKTZUFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 348.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.56, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.34
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCc1ccccc1
InChIKey: CUSGYEPXHCHJLA-ADWDLVTFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 241.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.59, ALogP 5.68, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCP(=O)(F)OC
InChIKey: IRQAGEYFWAZZPI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 378.55, ALogP 8.84, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: UYTVZWJJIVBXBW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.79, ALogP 8.57, HBA 4, HBD 0, PSA 48.42, QED 0.15
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1
InChIKey: FHIBETIKXBGJPS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 379.48, ALogP 7.09, HBA 4, HBD 0, PSA 59.32, QED 0.24
Compound (SMILES): CCCCCCCCCCCCP(=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIKey: VZXZHBVWVCMVBS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 413.5, ALogP 7.51, HBA 5, HBD 0, PSA 78.67, QED 0.12
Compound (SMILES): CCCCCCCCCSP1(=O)OCc2ccccc2O1
InChIKey: ATRXVHSTLIICQU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 328.41, ALogP 6.19, HBA 4, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: WROHEWWOCPRMIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): c1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: UYLNHGRGPLPMFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): OCC(S)CS
InChIKey: WQABCVAJNWAXTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 124.23, ALogP 0.21, HBA 3, HBD 3, PSA 20.23, QED 0.45
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCCC2)N2CCN=C2S1
InChIKey: PIGQJSYRAJVXAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCC2)N2CCN=C2S1
InChIKey: OGXGHWFUPAEKDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.58, ALogP 4.2, HBA 5, HBD 1, PSA 39.99, QED 0.6
Compound (SMILES): CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12
InChIKey: WCAVHXBYHAXEAP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.63, ALogP 4.84, HBA 5, HBD 1, PSA 39.99, QED 0.37
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1
InChIKey: SUMQRSOWPMBGQJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.69, ALogP 5.23, HBA 5, HBD 1, PSA 39.99, QED 0.49
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1
InChIKey: FLOCMOFUMUFEEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.69, ALogP 5.08, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): CNc1nc(N2CC[C@H](N)C2)nc2ccc(Cl)cc12
InChIKey: CMOWYBWYCJHODO-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.76, ALogP 1.86, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CNc1nc(N2CCN3CCC[C@H]3C2)nc2ccc(Cl)cc12
InChIKey: LNDSWQGFZGVCHW-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.82, ALogP 2.61, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CCN3CCCC3C2)nc2ccc(Cl)cc12
InChIKey: LNDSWQGFZGVCHW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.82, ALogP 2.61, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CCC3(CCN(C)CC3)CC2)nc2ccc(Cl)cc12
InChIKey: DXEWHKVKFWXBSK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.91, ALogP 3.64, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CNc1nc(N2CCC3(CCN(C)C3)C2)nc2ccc(Cl)cc12
InChIKey: QIOUDBNJTQKJBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.85, ALogP 2.86, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)(C)C
InChIKey: NOCQUBOWUVERMU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.57, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)Oc1ccccc1
InChIKey: XHNGMLUDEOMEKL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.56, ALogP 4.38, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OCc1ccccc1
InChIKey: UPGRNLHTIRHMDB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.58, ALogP 4.52, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(N)=O
InChIKey: PADZCOVJJWXXCN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.48, ALogP 2.26, HBA 3, HBD 3, PSA 104.53, QED 0.72
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: CYHDCZGFQGQXJH-CLFYSBASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 443.3, ALogP 4.22, HBA 3, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: VKZWZSZGPDLBNV-FPLPWBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 396.3, ALogP 4.18, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C/I)c1)N2
InChIKey: MBCIBUXZJAIISR-SOFGYWHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): NCCc1c[nH]c2c(OCc3ccccc3)cccc12
InChIKey: JOYGWYISRWPUIM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human leukotriene A4 hydrolase assessed as para-nitroanilide release by spectrophotometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): CSc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: DPBVQNKXHSRXQS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.43, ALogP 4.77, HBA 4, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): O=Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: CLWIISIKUDVYMX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.4