lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIKey: BQQUJHYEIGDEBZ-FOKLQQMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.44, ALogP 2.72, HBA 8, HBD 2, PSA 140.54, QED 0.47
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C
InChIKey: YROGJKAARBJJGF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.98, ALogP 5.15, HBA 6, HBD 1, PSA 64.98, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1ccc(C(C)(C)C)cc1
InChIKey: NWIGDSHQGGVRHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.49, ALogP 4.81, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-RFUYNDQBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
InChIKey: QOZYJHACMJBAJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.61, ALogP 6.63, HBA 5, HBD 1, PSA 37.63, QED 0.31
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cccc(Cl)c3)cccc2s1
InChIKey: IWYNTTHUYNBJGQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.81, ALogP 3.84, HBA 3, HBD 3, PSA 78.97, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LBZYOUNTVVPASW-GIJQJNRQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AEECELZBHQHFHH-VXLYETTFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): COc1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIKey: ZNSUWQWMVMGJLD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.29, ALogP 1.32, HBA 3, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c([N+](=O)[O-])cccc2s1
InChIKey: PITKEPWYXBAACL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.27, ALogP 1.43, HBA 5, HBD 3, PSA 122.11, QED 0.33
Compound (SMILES): O=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: CDAMGZXJUYMJLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 5.23, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C/C=C/[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C
InChIKey: AEEVMTOUTDXBNY-VUKAXSINSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.53, ALogP 5.77, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): C[C@H]1C[C@H](C)OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-GXZWQRSESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)O/N=C/[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NMRYLHDHZKSYSM-HMBHGIDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 571.68, ALogP 2.08, HBA 7, HBD 4, PSA 160.34, QED 0.18
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c(=O)c2c1
InChIKey: MVPBHYZRCUSRBW-HCBMXOAHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.45, ALogP 2.17, HBA 7, HBD 2, PSA 162.89, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-IIMJZQEZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): N/C(COP(=O)(O)O)=N/O
InChIKey: RGTWPXHBFMRQRP-UHFFFAOYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00939
Assay: Binding affinity against rabbit muscle triose-phosphate isomerase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 170.06, ALogP -1.16, HBA 4, HBD 4, PSA 125.37, QED 0.14
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccncc3)sc2-n2cncn2)c1
InChIKey: JTSBHZQGKKYLJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): COc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: JLXNKRBNOATJIM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.95, ALogP 4.01, HBA 7, HBD 1, PSA 74.21, QED 0.42
Compound (SMILES): COc1cccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1.CS(=O)(=O)O
InChIKey: ICPWNBVXKSHRAE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.39, ALogP 2.99, HBA 3, HBD 2, PSA 90.7, QED 0.57
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LXRFPFHAOYHABY-AWQFTUOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 1.72, HBA 6, HBD 3, PSA 138.61, QED 0.47
Compound (SMILES): CS(=O)(=O)O.N#Cc1cccc2sc(C(=O)NC(=N)N)cc12
InChIKey: KOLQULVVHOAMCW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.28, ALogP 1.4, HBA 4, HBD 3, PSA 102.76, QED 0.52
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIKey: POSJESMMMMOKRK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 483.96, ALogP 3.93, HBA 7, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21OCCO1
InChIKey: YGMZMSTZNPBQIC-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 326.37, ALogP 3.49, HBA 4, HBD 0, PSA 36.28, QED 0.8
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)oc2ccccc2c1=O
InChIKey: MAMULDGFWKLIPY-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 420.47, ALogP 2.54, HBA 5, HBD 2, PSA 105.48, QED 0.57
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: PDXUGNITDTZZFN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 328.31, ALogP 3.36, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COC[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1COC
InChIKey: JYRMLNKSZUUAKR-VSKRKVRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.48, ALogP 3.52, HBA 6, HBD 0, PSA 54.74, QED 0.75
Compound (SMILES): C=C[C@@H]1CO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: PBYIXRTVEABHKD-GIVPXCGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.41, ALogP 4.05, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): CCCC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CCCC
InChIKey: CMJPJNBMUFZCAM-PFBJBMPXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.61, ALogP 7, HBA 4, HBD 0, PSA 36.28, QED 0.45
Compound (SMILES): C[C@@H](NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PLRZJFAXFBLIKQ-YPVJZLTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 0.33, HBA 7, HBD 5, PSA 160.01, QED 0.29
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccccc3)cccc2s1
InChIKey: AJNTYTFLXBGNCF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.37, ALogP 3.19, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cc(F)ccc3F)cccc2s1
InChIKey: YAZAWEWCHUTUCF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 331.35, ALogP 3.47, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: MBGAQQRKPBSLSM-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 608.79, ALogP 6.55, HBA 6, HBD 4, PSA 107.11, QED 0.12
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3cccnc3)cs2)cc1
InChIKey: HUTWUVBHFWACHC-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.74, ALogP 5.46, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccccn3)cs2)cc1
InChIKey: QPKZOOOOAYTKND-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.74, ALogP 5.46, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccc(F)c(F)c3)cs2)cc1
InChIKey: ZEVDNNXLGPCLBE-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.73, ALogP 6.35, HBA 6, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): CCCCCCc1ccc(-c2csc(Cc3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5ccccc5)cc4)cc3)n2)cc1
InChIKey: MSGFUWGUNJJZIQ-QNGWXLTQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 653.91, ALogP 8.19, HBA 6, HBD 3, PSA 91.32, QED 0.09
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(Cc3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5ccccc5)cc4)cc3)n2)cc1
InChIKey: XHUPGYIZWYDWDS-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 625.86, ALogP 7.36, HBA 6, HBD 3, PSA 91.32, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: RKKWLOOKZFPDMB-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 585.75, ALogP 5.77, HBA 7, HBD 4, PSA 111.55, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Cc3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5ccccc5)cc4)cc3)n2)cc1
InChIKey: NEJCBINLDBVJRU-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 626.8, ALogP 6.03, HBA 7, HBD 4, PSA 120.42, QED 0.12
Compound (SMILES): C[C@@H]1CC(C)(C)O[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: FIAAWQZNRLETPZ-QABPDZFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.48, ALogP 5.05, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): NC(=O)Nc1sc(C#Cc2ccsc2)cc1C(N)=O
InChIKey: UURPHNQEUBECEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 291.36, ALogP 1.8, HBA 4, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: NJYJMHAGSUDRMG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.82, ALogP 4.6, HBA 6, HBD 1, PSA 64.98, QED 0.32
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(Br)cccc2s1
InChIKey: MUMWGVALJOLWNI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.17, ALogP 2.29, HBA 3, HBD 3, PSA 78.97, QED 0.56
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2ccccc2s1
InChIKey: NPVYPFXUAPPENO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.27, ALogP 1.52, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LDQIZRYCJHGDQB-JAXLGGSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.54, ALogP -0.06, HBA 7, HBD 5, PSA 160.01, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NO[C@@H](N)Cc1ccc(O)cc1
InChIKey: OROCCCUZUHBUGD-GASGPIRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 609.73, ALogP 2.29, HBA 7, HBD 6, PSA 168.8, QED 0.08
Compound (SMILES): CS(=O)(=O)O.Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIKey: GDUYEFWGYHAKGD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 233.3, ALogP 1.62, HBA 2, HBD 2, PSA 81.47, QED 0.58
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cccc(F)c3)cccc2s1
InChIKey: ORYNZXRSJQFMJL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 3.33, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCCCc1ccccc1
InChIKey: DBNZLMKJUADHFD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.44, ALogP 3.94, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: HIFFKGJSNMEMDS-VSKRKVRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.45, ALogP 4.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CS(=O)(=O)O.Cc1cccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1
InChIKey: ALXKGLSLXMIQKM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.39, ALogP 3.29, HBA 2, HBD 2, PSA 81.47, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QVCVIBPFAGHIDX-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(C#N)cc4)c4cncn4C)cc32)c1
InChIKey: RJENTGJJWOWPMM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.62, HBA 8, HBD 1, PSA 98, QED 0.4
Compound (SMILES): C=Cc1cccc2sc(C(=O)NC(=N)N)cc12.CS(=O)(=O)O
InChIKey: WHNRSOMOAGMXBO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 245.31, ALogP 2.17, HBA 3, HBD 3, PSA 78.97, QED 0.56
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cccc(F)c3F)cccc2s1
InChIKey: QHUJPDBIHIGOII-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.35, ALogP 3.47, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIKey: YJYXUHISYCFAFJ-FNORWQNLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C=C[C@H]1CO[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: PBYIXRTVEABHKD-SESVDKBCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 352.41, ALogP 4.05, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2ccnc2)c1
InChIKey: PWPMYBIVOMROSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 344.4, ALogP 4.01, HBA 7, HBD 1, PSA 79.42, QED 0.61
Compound (SMILES): CC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CC
InChIKey: LZCGCSWBEDLIPG-ZLNRFVROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 396.51, ALogP 5.44, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): C[C@@H]1CCO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: UFBTXBXBMIBAIJ-OREJSRFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): Cc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIKey: DTGFVTKWZXIWGH-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.47, ALogP 3.03, HBA 8, HBD 2, PSA 140.54, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NCC(=O)n2cc(C)c(=O)[nH]c2=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: TYFPWZRTRPVWLC-OUPPYNCOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1658.33
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccc(Cl)cc3)cccc2s1
InChIKey: IAHAAVSLCFFSFD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.81, ALogP 3.84, HBA 3, HBD 3, PSA 78.97, QED 0.49
Compound (SMILES): C=C[C@H]1CO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: PBYIXRTVEABHKD-JBACZVJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.41, ALogP 4.05, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: QBIJYIWFYANERG-OLUZHXLYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.59, ALogP 7.37, HBA 4, HBD 0, PSA 36.28, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H](C)O[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-QQVJTJINSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): O=C(CNCc1ccc(Oc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1
InChIKey: JVDRAQMZKJWZBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against Melanin-concentrating hormone receptor 1 in diet-induced obese mice
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.6, ALogP 5.26, HBA 5, HBD 2, PSA 58.53, QED 0.33
Compound (SMILES): O=C1N(c2ccc(Oc3ccccc3)cc2)CCN1c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: DYWKKARJVZJMJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.57, ALogP 5.37, HBA 5, HBD 0, PSA 53.84, QED 0.37
Compound (SMILES): C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIKey: SQWQGCCFUAYKKJ-JZKQVHKSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): C=C[C@@H]1CO[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: PBYIXRTVEABHKD-HLAWJBBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.41, ALogP 4.05, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3cncn3)s2)n1
InChIKey: GIWIYSXFGAECEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.71, HBA 8, HBD 1, PSA 92.31, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AKOZVEYKBWJJAE-RGVLZGJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 356.4, ALogP 2.1, HBA 5, HBD 1, PSA 102.73, QED 0.71
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(Cl)cccc2s1
InChIKey: FCDBOCYORVYTFG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.71, ALogP 2.18, HBA 3, HBD 3, PSA 78.97, QED 0.54
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2s1
InChIKey: NWPOEVKJYSLIPF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.36, ALogP 4.21, HBA 3, HBD 3, PSA 78.97, QED 0.47
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccccc3F)cccc2s1
InChIKey: FAGWPTZPARKUNR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.36, ALogP 3.33, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccccc3Cl)cccc2s1
InChIKey: XOLXYAIORAYIKO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.81, ALogP 3.84, HBA 3, HBD 3, PSA 78.97, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)C1CC(=O)N1C(C(=O)NCC1N=Cc2cncnc21)c1ccccc1
InChIKey: JNWQKDDZYBIYPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against human immunodeficiency virus 1 protease
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 469.5, ALogP 2.15, HBA 7, HBD 1, PSA 113.85, QED 0.4
Compound (SMILES): COc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(C#N)cc4)c4cncn4C)cc32)c1
InChIKey: AZZIYZHDQXWUCK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 3.23, HBA 8, HBD 1, PSA 98, QED 0.43
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIKey: QVHBWRWKGYSOAM-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.4, ALogP 3.88, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3ccnc3C)s2)n1
InChIKey: UOJOKSDSECSZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.46, ALogP 4.62, HBA 7, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(=O)(=O)N=C(N)N)cc3)c(=O)c2c1
InChIKey: YFKZMMQAYPXJAI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.81, HBA 5, HBD 2, PSA 141.11, QED 0.52
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C
InChIKey: JSIKSPRXXVOKDE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 2.95, HBA 9, HBD 1, PSA 107.23, QED 0.42
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cc(Cl)cc(Cl)c3)cccc2s1
InChIKey: DLQWEADGUVJJDM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.97, QED 0.46
Compound (SMILES): OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli FimH assessed as dissociation constant by SPR analysis
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1
InChIKey: ZNFMHXOUXUCSJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: YBDSSXXWSLUQMA-OCBJUFRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.57, ALogP 6.98, HBA 4, HBD 0, PSA 36.28, QED 0.32
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-ACZHUXRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-MQSINFNDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIKey: CQMCXEWSBYTTJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 345.53, ALogP 3.08, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(-c3ccccc3)nc3cc(O)ccc23)cc1
InChIKey: VXUKGCZLLJMFFJ-QGOAFFKASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.5, ALogP 7.16, HBA 4, HBD 2, PSA 79.65, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIKey: OEKONQSOWUDFGV-AOJNWGRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): Nc1ncccc1OCc1ccccc1
InChIKey: NMCBWICNRJLKKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 308000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 200.24, ALogP 2.24, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: STXUPEUBCKDDQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory concentration against C-C chemokine receptor type 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccs3)c(C(=O)O)c2)cc1C(=O)O)c1cccs1
InChIKey: UKZPJSZZUQYNIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 506.56, ALogP 5.3, HBA 6, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): CCc1cc(/C=N/CC/N=C/c2cc(CC)sc2S)c(S)s1
InChIKey: VVEQTEZYLMMYBK-BEQMOXJMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.62, ALogP 5.05, HBA 6, HBD 2, PSA 24.72, QED 0.39
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: DRZLAUYXLXUZDX-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.71, ALogP 3.84, HBA 10, HBD 2, PSA 131.57, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KBXHBLXYBPVCLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F
InChIKey: XXFNYXARXWCONM-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.6, ALogP 5.8, HBA 3, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)cc1
InChIKey: VBCBQYQOZQQZBS-CPNJWEJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.56, ALogP 5.11, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: MWKPJPXQLBKRTI-ACHIHNKUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 2.8, HBA 5, HBD 5, PSA 160.72, QED 0.09
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cc(F)ccc1F
InChIKey: CVLOIUCUIFORKL-YIXHJXPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1c(F)cccc1F
InChIKey: KZRDLTJSEXNPFZ-UUILKARUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: FYBQSBASELLFTJ-IGBKUBFESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 637.61, ALogP 4.06, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1
InChIKey: QXBQXYGCASROIC-LDADJPATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)C1C5
InChIKey: DGQGMYGYVZPSDF-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 442.56, ALogP 4.57, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1
InChIKey: FPXQYPGVDNEQKU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Binding affinity against caspase-7 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.36, ALogP 5.34, HBA 4, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CCCCN(C)Cc1ccc(OC2CCN(C(C)C)CC2)cc1
InChIKey: MLLVHZRVEQHGSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: IWUIYNYCAGMUJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 302.46, ALogP 3.53, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: CCWUVBRDCQPCJX-SXWKCWPCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 515.1, ALogP 6.72, HBA 4, HBD 2, PSA 57.26, QED 0.38
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: DZICGNYWCKQHLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.33, ALogP 4.44, HBA 4, HBD 3, PSA 117.94, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1
InChIKey: CHDHWRIOEXFMNA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of RAR alpha (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.46, ALogP 5.47, HBA 5, HBD 2, PSA 97.75, QED 0.32
Compound (SMILES): CN(C)c1nc(NC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: GVPVGDSXVWSVRJ-IDYPCJJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): N/C(S)=N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: LLRJOBJZEOGDLA-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCCC(Cc2ccc(F)cc2)C1
InChIKey: YHFFIZVSOADVRF-NPNLJVTBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 462.61, ALogP 5.94, HBA 2, HBD 3, PSA 60.16, QED 0.42