lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cccc(CC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IBWIQETZJNZLNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.55, ALogP 4.9, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): CCCCc1nc2cccc(CC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UBJNXXQPJTWYNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.6, ALogP 5.38, HBA 7, HBD 1, PSA 98.58, QED 0.26
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)OC
InChIKey: OXQRLSIUMBHZJR-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 0.1, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: VFXBGUYEVNSPLY-LETNQRCJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 785.99, ALogP 3.83, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: WTQJMGCZDKWRPT-MMFBZIFQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 766.89, ALogP -0.48, HBA 12, HBD 9, PSA 270.82, QED 0.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ULKDBDNEPITDCM-IRAXVNTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 784.86, ALogP 0.27, HBA 11, HBD 7, PSA 247.43, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KLDNTFZWLHNUBB-ZNMOCOJZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 888.08, ALogP -1.4, HBA 12, HBD 10, PSA 335.54, QED 0.05
Compound (SMILES): CCCCC1(CCCC)CC[C@H]2[C@H](C)C(=O)N[C@H](CO)C[C@]2(C)C1
InChIKey: IZTPXJOJBPXANX-CGBFIWBNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.55, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: PWTCIBWRMQFJBC-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for binding affinity against platelet TXA2 receptor in washed human platelets using [125I]BOP as radioligand
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 377.51, ALogP 3.58, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIKey: KCTMKNTUYXUDDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.47, ALogP 5.13, HBA 2, HBD 2, PSA 68.96, QED 0.4
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)N[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFSRYBKUQYKSPJ-FFFKNYJRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 431.71, ALogP 6.19, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: CEBCZNYBCKWKKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.55, ALogP 2.76, HBA 7, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1Cl.[Na+]
InChIKey: MDBOQGSHFALIPE-IJVOEZGUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.01, ALogP 5.34, HBA 9, HBD 1, PSA 117.07, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ORFISQWLBSTJAE-KTHKBMNISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 660.82, ALogP -0.06, HBA 8, HBD 8, PSA 255.56, QED 0.06
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc2cc(I)ccc2cc1OC
InChIKey: GCZXCWWIJNGSKF-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.31, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1C.[Na+]
InChIKey: HWADJYGZJGPPID-VQFXXQHUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.59, ALogP 5, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: In vitro inhibitory activity against recombinant S-adenosyl-L-homocysteine hydrolase obtained from human placenta
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): CCCCc1nc2cccc(O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VXTQGEHBJOEDPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1101.54 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.51, ALogP 4.98, HBA 6, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccn1)CC(C)C
InChIKey: OORGRLDXMMAWSI-OQHSHRKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.56, ALogP 3.03, HBA 4, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): CCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPXBZHWVBYCLIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.54, ALogP 5.58, HBA 5, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: YZDALJROFHNCEI-FWJOYPJLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.45, ALogP 2.08, HBA 3, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HSKDHWLZKVSENR-CDNNERCOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 571.63, ALogP 1.65, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOBNUDWVPFXVGI-UARRHKHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 585.65, ALogP 2.04, HBA 7, HBD 6, PSA 191.36, QED 0.18
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1CCC[C@H]1NS(=O)(=O)c1ccccc1
InChIKey: QIXPVYQKDOIRDE-PTZWAXEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for binding affinity against platelet TXA2 receptor in washed human platelets using [125I]BOP as radioligand
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.47, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3nonc3c2)CC1
InChIKey: VOXOJYXJGWUWQI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 574.59, ALogP 2.41, HBA 10, HBD 2, PSA 156.2, QED 0.32
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3c(c2)OCO3)CC1
InChIKey: UPQSZPLHQOSKNY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.61, ALogP 2.6, HBA 9, HBD 2, PSA 135.74, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](O)CC(C)C)c1
InChIKey: YSUSWOLSOLLLPR-RYRVMRHHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.67, ALogP 5.13, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)c1ccc[nH]1)CC(C)C
InChIKey: WGYOZKBKTQRASH-IERDGZPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.53, ALogP 3.2, HBA 3, HBD 4, PSA 106.85, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1
InChIKey: XURCIPRUUASYLR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.43, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: RZTOBLXFOIFPNA-CWIYOQQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 850.02, ALogP 0.09, HBA 12, HBD 9, PSA 293.68, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: UXNIFTCWMPGHCU-GKORLBRISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 640.78, ALogP 2.62, HBA 8, HBD 5, PSA 172.16, QED 0.16
Compound (SMILES): COc1cc(C/C(C(=O)c2cc(OC)c(OC)c(OC)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: YGVDKSGRKZWQOE-OYEQKBROSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 580.62, ALogP 4.71, HBA 11, HBD 1, PSA 135.53, QED 0.18
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)OCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: NJVLBGWAPTWMBD-GFAPNDJASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 940.18, ALogP 6.24, HBA 14, HBD 2, PSA 193.66, QED 0.14
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: QIXPVYQKDOIRDE-CHFKJATDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for binding affinity against platelet TXA2 receptor in washed human platelets using [125I]BOP as radioligand
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 351.47, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: XALHJBHEPWBLHM-DSZQHYJTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 666.77, ALogP -2.05, HBA 11, HBD 9, PSA 258.51, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: BDYHQWUWGLFSBM-MCTJEOJPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 504.54, ALogP 0.09, HBA 6, HBD 8, PSA 223.8, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: ZFZVYSICUUKDOM-NAWCWAQPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.52, ALogP -0.3, HBA 6, HBD 8, PSA 223.8, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OSSXZMGUOCXWFB-QOYWWYNISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.56, ALogP 0.18, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: MMQFQBJKZBLBRZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.6, ALogP 3.54, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cccc(OC)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: ZDDVSOACTBAJRA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 617.73, ALogP 6.41, HBA 8, HBD 0, PSA 73.89, QED 0.17
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc3c(c2)CCO3)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: QEZOQHMMPAHTDD-VQFXXQHUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.57, ALogP 4.62, HBA 9, HBD 1, PSA 117.07, QED 0.24
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)N[C@H](CO)C[C@]3(C)[C@H]1CC2
InChIKey: CPSBWXAVJYWNOH-WSVRAQSBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 319.49, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-GGAORHGYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat heart
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCCc4ccccn4)n3c2=O)c1
InChIKey: KHDCNGJMDSMBGX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 553.68, ALogP 5.69, HBA 7, HBD 1, PSA 73.45, QED 0.24
Compound (SMILES): O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: XLTOWXXETIFXGN-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.48, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: HIHREGWKLSZLHJ-HRDYMLBCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.37, ALogP 0.13, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1Cl
InChIKey: JQRGJVWZKKOZLI-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.87, ALogP -0.36, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): CCN(CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)/C=C/c1ccc(NC(=N)N)cc1
InChIKey: CWVQODLQZGJANH-DWRXGZBISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.57, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.1
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: VYUQSMXSBXMIDM-IJVOEZGUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.55, ALogP 4.41, HBA 10, HBD 1, PSA 126.3, QED 0.24
Compound (SMILES): CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHUOJWOHGMYMJL-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.26, ALogP -0.37, HBA 7, HBD 3, PSA 110.08, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AKSMLLXRBFIIDE-QEJZJMRPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.47, ALogP 1.36, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(=O)O
InChIKey: JCTKMPHTQNNOEU-RZFRIWOHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 626.85, ALogP 0.35, HBA 9, HBD 7, PSA 196.95, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)c1ccccc1)C(=O)O
InChIKey: WYRYVFKNAKYOEK-PHGOAHNDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.48, HBA 9, HBD 7, PSA 196.95, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)OC2)cc1
InChIKey: BPJSCCVQEPCKGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 315.35, ALogP 1.95, HBA 5, HBD 0, PSA 73.33, QED 0.81
Compound (SMILES): COc1cc(N=[N+]=[N-])c(I)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: UFNGQEVXMTYIHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal tissue
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.33, ALogP 4.64, HBA 4, HBD 1, PSA 90.33, QED 0.28
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: KWOGWDMYILKDND-ZLBQLAPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 684.73, ALogP -1.27, HBA 10, HBD 8, PSA 255.35, QED 0.07
Compound (SMILES): COc1cc(F)ccc1C(=O)/C(Cc1cc(OC)c(OC)c(OC)c1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]
InChIKey: PHGMIDFKEYIUGB-XWASNXTISA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.55, ALogP 4.83, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): O=C(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: ACSDIWKSDYFXHI-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.51, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: RJTCZABUFMJLNH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: YXYXCYQIHJLUHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.6, ALogP 9.32, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(-c2ccco2)c1
InChIKey: LDQNXVYONJHDQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.54, ALogP 5.55, HBA 3, HBD 2, PSA 57.51, QED 0.46
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HWTHGASACLWVQR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.46, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.57
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XNZZGHBVCUYCRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 3104.56 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.95, ALogP 5.93, HBA 5, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): CCCCc1nc2cc(C(=O)OC)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CRJSQWFUIIZWBT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): C[S+]([O-])c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: BZUPVDKJCJGJBP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.58, ALogP 4.03, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIKey: LPAMCBPWGRTOCP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.39, ALogP 2.41, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c2ccccc12
InChIKey: WRDIIGHJSQOTJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.42, ALogP 3.27, HBA 7, HBD 3, PSA 111.97, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WPMIGKWNOLLJPK-OXHZDVMGSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 311.35, ALogP 0.86, HBA 7, HBD 3, PSA 110.08, QED 0.65
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(n1)CCC1CC(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C(=O)N21
InChIKey: YRTSOTRVDLVFBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.47, ALogP 0.52, HBA 8, HBD 5, PSA 201.83, QED 0.38
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: INZCTQNCULAMIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.48, ALogP 4.2, HBA 4, HBD 2, PSA 87.51, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC2CCC1N2C
InChIKey: QOGDDOWLBRAWFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(N)c3)cc2)CC2CCC1N2C
InChIKey: FNFCKPGBCJVUBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.46, ALogP 3.68, HBA 4, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC2CCC1N2C
InChIKey: VAOSRYXOQDMAAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): C[S+]([O-])c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: FUVRNOAOLHLAAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.58, ALogP 4.03, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): Cn1c(-c2cccc(C#N)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: KEDWXTLTOUMRQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.43, ALogP 2.53, HBA 7, HBD 2, PSA 113.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: MFAUISNSRCVPAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.58, ALogP 3.7, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PGKBTOTUGNMPMG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 2, PSA 102.99, QED 0.66
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(OC)c3)cc2)CC2CCC1N2C
InChIKey: YAWYTOJUXFKJAW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)cc1F
InChIKey: YLWCPCUSGHFODT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.81, HBA 7, HBD 2, PSA 99.08, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(C(C)=O)c3)cc2)CC2CCC1N2C
InChIKey: CGGKEMRCMPNIGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COc1cccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)c1
InChIKey: KXDJNDHBQIPNEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.45, ALogP 2.67, HBA 7, HBD 2, PSA 99.08, QED 0.67
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)nc1
InChIKey: PLITYYGQMDTHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.27, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-XQERAMJGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: CZASVOKHBMDKGF-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant SAHH at 1000 uM
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 235.25, ALogP -0.53, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WWXGAYAYPQEAGA-LWIVVEGESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 249.27, ALogP -0.29, HBA 7, HBD 3, PSA 110.08, QED 0.64
Compound (SMILES): COCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIKey: DRUWEJSFTOZQTL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.53, ALogP 5.08, HBA 6, HBD 2, PSA 99.02, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(C)O)c1
InChIKey: AXUHRCROLFVLAP-RCZVLFRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.61, ALogP 4.5, HBA 4, HBD 3, PSA 81.67, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: UJNYNVXGEOYVOG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 2, PSA 102.68, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: FQGDVQADZCRNHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.58, ALogP 5.01, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): COc1cc(N(Cc2cnc3nc(N)nc(N)c3c2C)C(C)C)cc(OC)c1OC
InChIKey: VXZIMTKDBAYSKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 412.49, ALogP 2.94, HBA 9, HBD 2, PSA 121.64, QED 0.6
Compound (SMILES): Cc1cccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)c1
InChIKey: IAYHLNUDZXVQRG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.45, ALogP 2.97, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: LFMWMGADNPPIMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.87, ALogP 3.31, HBA 6, HBD 2, PSA 89.85, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(OC)cc3)cc2)CC2CCC1N2C
InChIKey: IHKXUTSLFDCINU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(O)c3)cc2)CC2CCC1N2C
InChIKey: TTXGYEDMFZIQNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 351.45, ALogP 3.8, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)(C)C)c1ccccc1)C(=O)O
InChIKey: JHRIEOQKOXMHHX-RLTOQUHHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.53, HBA 9, HBD 8, PSA 205.74, QED 0.07
Compound (SMILES): C=C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ARXCSQAWGSSJBG-WDQPUEAGSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.29, ALogP -0.12, HBA 7, HBD 3, PSA 110.08, QED 0.65
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIKey: DGNCWHJGPDCQIQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.54, ALogP 5.84, HBA 5, HBD 2, PSA 89.79, QED 0.45
Compound (SMILES): COc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChIKey: GSONSIPOXDCBQT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: FMTIKYIJMCQZIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.42, ALogP 3.68, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: WQZGKKKJIJFFOK-FPRJBGLDSA-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 LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.37, ALogP -4.68, HBA 11, HBD 8, PSA 180.3, QED 0.24
Compound (SMILES): CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-SNVBAGLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FCZUNCXWYRHPDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: ZRARJHMTWPDSFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.48, ALogP 4.2, HBA 4, HBD 2, PSA 87.51, QED 0.38
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIKey: CXZLTHIWCQCTJV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.48, ALogP 4.2, HBA 4, HBD 2, PSA 87.51, QED 0.38
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DFBQHFGWJQZXSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.48, ALogP 5.31, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: APVMWUNIKUFKIJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.48, ALogP 5.31, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): C[C@H](NC(=O)C(CS)CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: SSKJLSJKERAFGC-ZNZOUBGRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.49, ALogP 1.75, HBA 4, HBD 3, PSA 86.71, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-GXSJLCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: XIGPRSUJKDSYLV-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.78, ALogP 0.83, HBA 4, HBD 3, PSA 126.56, QED 0.73