lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(C(=O)N2C3CC(NCc4ccnc5ccccc45)CC2C(c2ccccc2)C3)c1
InChIKey: JSVODGCJIFWOER-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the inhibitory potency against Neurokinin 1 NK1 receptor
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.64, ALogP 6.17, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2ccccc2S1(=O)=O
InChIKey: NQWFPYCTRMXMJO-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.45, ALogP 1.16, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ATXJVJPQVHFGIA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.06, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: PTLXBYXMMYOTFF-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23,390 displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.36, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1C(=O)c2ccccc2CC1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CAPXGUVOBVIJQA-ATNAJCNCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1
InChIKey: PSRGELFOTQPLFO-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.41, ALogP 2.02, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OC)c(O)ccc12)c1cccs1
InChIKey: JIMSUICOCSIKLE-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter; Average of two experiments
Measurement: Ki = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)CCC(=O)O
InChIKey: WXPJULBDMSVCLI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.49, ALogP 5.32, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(F)cc2)cc1)CCC(=O)O
InChIKey: IUWJOVIQIJRTOX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.39, ALogP 3.79, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccccc3)cc1OC2(C)C
InChIKey: GZYXCXRHVALIJD-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 362.51, ALogP 6.33, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Cc3ccccc3)cc1OC2(C)C
InChIKey: SMUIQYTUDBOXGW-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 334.46, ALogP 5.59, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(=O)O
InChIKey: WSHWIOIPTHKMJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.45, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: JQFYCRLNYBLZGP-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RMSJNPCLDAFKIP-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.6, ALogP 2.75, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)N(C)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RVMZUHOZKYCBJC-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.5, ALogP 1.18, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: CTINALKUKCEPOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.41, ALogP 3.03, HBA 4, HBD 2, PSA 98.85, QED 0.44
Compound (SMILES): CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: POPQMXAKAVJFNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.41, ALogP 3.47, HBA 4, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: PKUGRVAJRGZDJP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.37, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(OC)ccc12)c1cccs1
InChIKey: MHWRJCBZOCBFBD-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)cccc12)c1cccs1
InChIKey: MBVKPOXXMWDHKB-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter; Average of two experiments
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCOC(=O)CCN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WFIOVYUONYLVRV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.51, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(c4ccccc4)SCCS3)cc1OC2(C)C
InChIKey: MZRAFUHMUIHTGW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 424.63, ALogP 6.68, HBA 4, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)cncc2s1
InChIKey: LBYIVNYUBVIWHZ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.37, ALogP 4.52, HBA 7, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
InChIKey: GLLFTKWSGWTUNM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 489, ALogP 2.53, HBA 6, HBD 3, PSA 123.29, QED 0.43
Compound (SMILES): CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: LARDWCCMZDLNEL-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.44, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MNRGHKYZSUNTQE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)NC(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RAVKKRCZWPMFFG-VYRBHSGPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.47, ALogP 0.83, HBA 6, HBD 2, PSA 110.8, QED 0.64
Compound (SMILES): CCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: FSCOADFARBASQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.43, ALogP 6.02, HBA 4, HBD 3, PSA 88.02, QED 0.17
Compound (SMILES): CCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WTJGTMFQALCKRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.41, ALogP 5.63, HBA 4, HBD 3, PSA 88.02, QED 0.19
Compound (SMILES): COc1c(OS(=O)(=O)C(F)(F)F)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LJVSVAFPJCZZNX-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.42, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)O
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.33, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-POSLAHMBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cncn4C)cc3)cncc2s1
InChIKey: LQGWLGOZCRRKCJ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.43, ALogP 3.85, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O
InChIKey: ZDDCTQTVSMCBOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.46, ALogP 3.44, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: PCBMXZQDEQINJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.88, ALogP 4.74, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: GWXIMTBMRWMHCD-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.45, ALogP 5.02, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: OJGAXSYOOYSPGN-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: KRVNQLOXQIJQEY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 320.37, ALogP 4.52, HBA 2, HBD 1, PSA 52.89, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3CC(O)CO)cncc2s1
InChIKey: WBELHIXJMJMRKQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.08, HBA 6, HBD 3, PSA 105.67, QED 0.63
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: HDDMEFZHCWVDIJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(=O)(=O)c1ccccc1
InChIKey: SHSJNKJJJLNOHA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.6, ALogP 3.87, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
InChIKey: YSKWKWDFQCLMFU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.53, ALogP 2.44, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4=NCCN4)cc3)cncc2s1
InChIKey: WABJPWSEHJYYAY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 970 nM (pChEMBL 6.013000011444092)
Descriptors: MW 352.42, ALogP 2.8, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNCCCP(=O)(O)O)cc2)no1
InChIKey: VKXANKHCILEVSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.44, ALogP 3.91, HBA 5, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: CVLLFECJXVDQEK-LGNCZSJASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.59, ALogP 6.57, HBA 3, HBD 2, PSA 79.54, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3cccc4ccsc34)[C@@H]1C2
InChIKey: PRAQOLJQDLFDPN-QDZVRNECSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
InChIKey: XBMHFWWINKBETI-MFJOXFORSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: PUTUUAYFZXHMSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.44, ALogP 2.92, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): c1ccc(CO[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: DGNFGNOCBIOZCU-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: KMLVACYJGWFFAW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MIWDBKYDYWIMMF-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in MDA-MB-453 human breast carcinoma cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 743.74, ALogP 3.04, HBA 6, HBD 7, PSA 217.02, QED 0.09
Compound (SMILES): C=CCc1ccccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: BFEKSHZVCSSDIT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.38, ALogP 3.92, HBA 4, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIKey: RFNNVHCCTIWJLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.48, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCC2)C(=O)N3)c1
InChIKey: SIVWNWQUUDHRMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.34, ALogP 4.13, HBA 2, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCCC2
InChIKey: XVGXCHRWZFIARX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.81, ALogP 5.16, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N
InChIKey: MNHLEPGNZSLMIO-PRJMDXOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.28, ALogP -0.92, HBA 3, HBD 5, PSA 128.3, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIHQEZCJZGBZER-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.53, ALogP 6.09, HBA 4, HBD 1, PSA 65.21, QED 0.43
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: KRGHFGLVEIKPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.56, ALogP 3.94, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1
InChIKey: GJSCDTCSBXBNCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.47, ALogP 5.18, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3Br)cncc2s1
InChIKey: POPWZVOEYKJKQC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.65, ALogP 4.6, HBA 4, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): O=C(O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PREDFJJTVISLLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 321.38, ALogP 4.81, HBA 3, HBD 1, PSA 63.33, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(F)cc3)cncc2s1
InChIKey: VWWWVULOOUGQGU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: SNFLPWUCINBUSV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.42, ALogP 4.49, HBA 4, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): CC(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: JLBMTUOIXPSEBV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 312.39, ALogP 4.31, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Nc1ccc2cccc(O)c2n1
InChIKey: UFVLIVCXTIGACT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ARJKYPLGKHVBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.61, ALogP 4.53, HBA 5, HBD 1, PSA 52.98, QED 0.41
Compound (SMILES): c1cc2[nH]cc(CCCN3CCCCC3)c2cc1-n1cnnc1
InChIKey: BVGIRRGCWWHUON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.42, ALogP 3.17, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: IEOOUUUGLBHOIM-MLCCFXAWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.49, ALogP 1.12, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CC(C)N1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: MGZWNYPRVSHBBR-OYKVQYDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.54, ALogP 1.71, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): CCCCCCCn1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)n1
InChIKey: JNAQEIPNFVZKSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.44, ALogP 2.97, HBA 6, HBD 3, PSA 113.16, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: NSEVTFLGGHULPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.44, ALogP 4.28, HBA 3, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: AERBGYMOICIFRM-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 279.38, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): C#CC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: KVSRHZKOXHLCCI-XJIUDMAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.38, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): NC1=NC(=O)C(c2ccccc2)O1
InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.18, ALogP 0.6, HBA 3, HBD 1, PSA 64.68, QED 0.68
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)OC
InChIKey: NTIDCRDXZDIPPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 413.47, ALogP 3.01, HBA 7, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): CCOC(=O)CCCCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: AEQJKSZXYRXBCY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIKey: JHFJJZDYPUTFGU-XYHDIVKCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.48, ALogP 4, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): CCC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: LFIMCYFWWBLEGS-XJIUDMAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccc(O)c(O)c2)C1
InChIKey: ODIYTWXTFQEXKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration that produces 50 % displacement of specific [3H]spiroperidol binding to rat caudate membrane preparations.
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 270.33, ALogP 2.26, HBA 4, HBD 3, PSA 69.72, QED 0.55
Compound (SMILES): O=C(O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O
InChIKey: IERLBDBFWXMBTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.43, ALogP 3.35, HBA 4, HBD 2, PSA 93.06, QED 0.51
Compound (SMILES): Cc1nnc(O)nc1NCc1ccc(Cl)cc1
InChIKey: LXHRVYBKTPIEMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.69, ALogP 2.15, HBA 5, HBD 2, PSA 70.93, QED 0.87
Compound (SMILES): CCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WFMGEMPWKRJJHM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.3, ALogP 4.07, HBA 4, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CCOC(=O)CNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: VZPPTGOLSALDBC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.42, ALogP 3.2, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@@H](C)CCCO
InChIKey: YGIFNSQNNAKTMR-VJBMBRPKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 566.71, ALogP 5.28, HBA 9, HBD 1, PSA 109.75, QED 0.31
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-HUHHHVMHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards Human Tachykinin receptor 2
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: IYOGKTIRIRHPOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: IEEJSEQJVHAWCD-CIXVHWRMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.56, ALogP 6.45, HBA 4, HBD 2, PSA 91.12, QED 0.25
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2cccnc2)cc1
InChIKey: LGESWWOVYZGQRG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.44, ALogP 2.94, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): COCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: MTHAQRUNOBWZQZ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.37, ALogP 3.33, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C#N)cc3)cncc2s1
InChIKey: STZJHKYUSSOJOA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.35, ALogP 3.32, HBA 5, HBD 1, PSA 75.01, QED 0.81
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Cl)c3)cncc2s1
InChIKey: LIVRSWZNTAGKAI-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCOC(=O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: SXIVPFHAQYQFMO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): O=C1Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2C12CCCCC2
InChIKey: IEJRGCKSKIRXCW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 322.36, ALogP 4.42, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1
InChIKey: WYXPLVWYFDBFBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.36, ALogP 2.39, HBA 4, HBD 1, PSA 49.74, QED 0.8
Compound (SMILES): c1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NRYCUQFVARKWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.56, ALogP 3.54, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: HXDPHSXYLHIVSE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 4.25, HBA 2, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): CCCCCCCc1ccc(CCCCNCCCP(=O)(O)O)cc1
InChIKey: LSZRFUXALRHLHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.49, ALogP 4.68, HBA 2, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: BDZJQGMIIWGSHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.43, ALogP 4.08, HBA 3, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1
InChIKey: JMJICFDZSPGFFM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.53, ALogP 4.61, HBA 7, HBD 1, PSA 78.91, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: GXKBEYDVXWUWKQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-JZJAWGSMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards Human Tachykinin receptor 2
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-UDNXBLAOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards Human Tachykinin receptor 2
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: ALINQTRPGZPPSN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.37, ALogP 3.8, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: UBIYQKXFSXDRGL-ZZXKWVIFSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.55, ALogP 1.6, HBA 8, HBD 4, PSA 138.01, QED 0.3
Compound (SMILES): O=C1Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2C12CCCC2
InChIKey: AWTOGSZGTICREU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: RTMXGSLXWFFVFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 282.3, ALogP 3.49, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O
InChIKey: CONIWPMBHVSSRT-ZQRQZVKFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.55, ALogP 0.99, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: AMJOZICHTKJDOI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.46, ALogP 4.13, HBA 3, HBD 4, PSA 89.79, QED 0.29
Compound (SMILES): CCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1
InChIKey: SHISURVONRMBAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 389.48, ALogP 5.13, HBA 2, HBD 3, PSA 69.56, QED 0.35
Compound (SMILES): CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: IRVXUNWKLKIDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.43, ALogP 1.93, HBA 5, HBD 1, PSA 52.98, QED 0.78
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LHNMAPVBKWRJSP-LROBGIAVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 551.64, ALogP 0.84, HBA 8, HBD 2, PSA 148.18, QED 0.33
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WECRLAZSZWCWDE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.35, ALogP 4.85, HBA 4, HBD 3, PSA 88.02, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1
InChIKey: NYKCGQQJNVPOLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71