lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WTJGTMFQALCKRT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.41, ALogP 5.63, HBA 4, HBD 3, PSA 88.02, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)O
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIJ5
Assay: Inhibition of human myc-His6-tagged zDHHC2 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.33, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: PCBMXZQDEQINJG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.88, ALogP 4.74, HBA 3, HBD 3, PSA 78.79, QED 0.32
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: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: HDDMEFZHCWVDIJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNCCCP(=O)(O)O)cc2)no1
InChIKey: VKXANKHCILEVSX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): c1ccc(CO[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-OAQYLSRUSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
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: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIKey: RFNNVHCCTIWJLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.48, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: KRGHFGLVEIKPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.47, ALogP 5.18, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): O=C(O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PREDFJJTVISLLW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused wild type human Nurr1 transfected in HEK293T cells incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 321.38, ALogP 4.81, HBA 3, HBD 1, PSA 63.33, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ARJKYPLGKHVBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.61, ALogP 4.53, HBA 5, HBD 1, PSA 52.98, QED 0.41
Compound (SMILES): CCCCCCCn1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)n1
InChIKey: JNAQEIPNFVZKSC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.44, ALogP 4.28, HBA 3, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): NC1=NC(=O)C(c2ccccc2)O1
InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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): 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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WFMGEMPWKRJJHM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.3, ALogP 4.07, HBA 4, HBD 3, PSA 88.02, QED 0.32
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 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1
InChIKey: WYXPLVWYFDBFBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.56, ALogP 3.54, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: HXDPHSXYLHIVSE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.43, ALogP 4.08, HBA 3, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: AMJOZICHTKJDOI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.43, ALogP 1.93, HBA 5, HBD 1, PSA 52.98, QED 0.78
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WECRLAZSZWCWDE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIKey: LISLUXJODLGWGJ-VQHVLOKHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.24, ALogP 3.13, HBA 5, HBD 1, PSA 108.75, QED 0.45
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(N)c3c2OCCO3)CC1
InChIKey: FCKKCDRMGKXQDK-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Binding affinity to 5HT4 receptor in pig striatal membranes
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 474.34, ALogP 3.31, HBA 6, HBD 1, PSA 74.02, QED 0.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UMJZICCVSZNIFJ-MYGWSCCLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for agonist activity at cloned Melanocortin 3 receptor
Measurement: EC50 = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1042.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-MYJAXEPASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for agonist activity at cloned Melanocortin 3 receptor
Measurement: EC50 = 2.813 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1074.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-MYGWSCCLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for agonist activity at cloned Melanocortin 3 receptor
Measurement: EC50 = 1.134 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1150.09
Compound (SMILES): CSc1ccccc1NCc1c[nH]cn1
InChIKey: HHQOMPROOBMQGY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.31, ALogP 2.74, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HFHIDKQMGIGARX-ATXIYDNESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-QGZVFWFLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-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 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards 5-hydroxytryptamine 1F receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YVZIBNGIENXYSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards 5-hydroxytryptamine 1F receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUIVPHJNMUTNHC-JMNYKWSOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Displacement of [125I]-1DMeNPFF from rat NPFFR2 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1111.32
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCC1=NCCN1
InChIKey: RQXPJRXQQKFJSK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.55, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1
InChIKey: ATKNWVZEWKNQHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 < 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.34, ALogP 2.47, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-CSKARUKUSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: JTYKDXRADVCINF-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.34, ALogP 4, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: QDIFXVWJRNFSAW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: QFMKANIDVYDNPI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.57, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1C1=NCCN1C(=O)N2
InChIKey: NJTWDMAAWUBSLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition against A2A-Adenosine Receptor of rat PC12 cell membranes (functional antagonist activity)
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 267.29, ALogP 1.69, HBA 4, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HWYCFZUSOBOBIN-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1081.29
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: POQODJWQWWICOY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.36, ALogP 4.97, HBA 2, HBD 1, PSA 35.82, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: IPWKDRARRODXMU-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11184 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.36, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
InChIKey: RUTWUYYXKRJIPS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to IL1-beta induced Selectin E in human endothelial cells (ELISA assay)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.5, ALogP 3.63, HBA 7, HBD 1, PSA 78.91, QED 0.48
Compound (SMILES): c1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: YKOSADJQCBRMRR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.32, ALogP 3.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-VJANTYMQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Displacement of [125I]-1DMeNPFF from rat NPFFR2 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was evaluated for the inhibition of Cathepsin B
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ODXQFEWQSHNQNI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human glycosylated PAI1 using urokinase type plasminogen activator substrate by direct chromogenic assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: NIHBDCADKSUQLK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium flux
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.56, ALogP 4.29, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 613.69, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 expressed in human chem1 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OOEMZCZWZXHBKW-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIKey: WMLSDMINRWPYKX-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 = 99 nM (pChEMBL 7)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-QDYOZFCWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human Adenosine A3 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIKey: NEAYDTITWAMODK-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.49, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: GYRSLHWASFQOPP-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.49, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIKey: RNDCUJZLFBWJHF-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIKey: KLULNXUHMWEEKT-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.43, ALogP 3.28, HBA 4, HBD 4, PSA 113.01, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: GRBYKZJOZJYFPB-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.42, ALogP 4.19, HBA 2, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed in baculovirus expression system using Cdk7/9tide as substrate by adapta assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-KFAHYOAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(NO)c1cccc2ccccc12
InChIKey: JRZGPWOEHDOVMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by [3H]acetyl histone peptide assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to IL1-beta induced Selectin E in human endothelial cells (ELISA assay)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.79, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC
InChIKey: FVWVAEZYXLGVIV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCYPRFCDTJTQPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: SPOBBSBKXJKGBG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to IL1-beta induced Selectin E in human endothelial cells (ELISA assay)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: MCZPCSYKZMFAHI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
InChIKey: GGNUKUMOMWBKFX-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.42, ALogP 4.04, HBA 5, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: LYZKFLGVDKUPAP-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.48, ALogP 4.4, HBA 4, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ROTPOJPBVJTWLI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.47, ALogP 4.84, HBA 2, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: LPFGMPGBYMGNTK-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 321.44, ALogP 4.45, HBA 2, HBD 3, PSA 69.56, QED 0.29
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.42, ALogP 4.06, HBA 2, HBD 3, PSA 69.56, QED 0.32
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.41, ALogP 3.47, HBA 4, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MNRGHKYZSUNTQE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
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): 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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.41, ALogP 5.63, HBA 4, HBD 3, PSA 88.02, QED 0.19
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.88, ALogP 4.74, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: OJGAXSYOOYSPGN-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.9
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 395.44, ALogP 3.91, HBA 5, HBD 3, PSA 108.48, QED 0.35
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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
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 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.48, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.48